Molecule SMILES: O=C1NCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.26906, 0.93941, 0.84584
Dipole moment mu (Debye): 3.7752
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1309.9149
Zero-point vibrational energy (Hartree): 0.125036
Internal energy at 0 K (Hartree): -437.908489
Internal energy at 298.15 K (Hartree): -437.900535
Enthalpy at 298.15 K (Hartree): -437.899591
Free energy at 298.15 K (Hartree): -437.941727
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1639.635208843
Atomization energy at 298.15 K (kcal/mol): -1648.864611215
Atomization enthalpy at 298.15 K (kcal/mol): -1657.754531218
Atomization free energy at 298.15 K (kcal/mol): -1530.7297668751