Molecule SMILES: OC1=C(C=CN1)C1CO1
Rotational constants A, B, C (GHz): 3.10792, 1.26688, 0.95738
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1186.4476
Zero-point vibrational energy (Hartree): 0.124447
Internal energy at 0 K (Hartree): -437.88926
Internal energy at 298.15 K (Hartree): -437.880937
Enthalpy at 298.15 K (Hartree): -437.879993
Free energy at 298.15 K (Hartree): -437.923124
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1627.568838282
Atomization energy at 298.15 K (kcal/mol): -1636.566689833
Atomization enthalpy at 298.15 K (kcal/mol): -1645.456609836
Atomization free energy at 298.15 K (kcal/mol): -1519.056216948