Molecule SMILES: O=C1CC(=CN1)C1CO1
Rotational constants A, B, C (GHz): 4.41327, 0.98341, 0.85422
Dipole moment mu (Debye): 3.6199
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1299.3882
Zero-point vibrational energy (Hartree): 0.124563
Internal energy at 0 K (Hartree): -437.907573
Internal energy at 298.15 K (Hartree): -437.899648
Enthalpy at 298.15 K (Hartree): -437.898703
Free energy at 298.15 K (Hartree): -437.940657
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1639.0604105991
Atomization energy at 298.15 K (kcal/mol): -1648.3080107321
Atomization enthalpy at 298.15 K (kcal/mol): -1657.197303226
Atomization free energy at 298.15 K (kcal/mol): -1530.0583322451