Molecule SMILES: O=C1CC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 3.85176, 1.09852, 0.9114
Dipole moment mu (Debye): 3.8709
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1240.2387
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -437.908978
Internal energy at 298.15 K (Hartree): -437.901204
Enthalpy at 298.15 K (Hartree): -437.90026
Free energy at 298.15 K (Hartree): -437.94171
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1639.942060744
Atomization energy at 298.15 K (kcal/mol): -1649.284414736
Atomization enthalpy at 298.15 K (kcal/mol): -1658.174334739
Atomization free energy at 298.15 K (kcal/mol): -1530.719099222