Molecule SMILES: CCN=c1occ(o1)O
Rotational constants A, B, C (GHz): 5.99389, 0.82696, 0.73759
Dipole moment mu (Debye): 1.8978
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1504.6219
Zero-point vibrational energy (Hartree): 0.122222
Internal energy at 0 K (Hartree): -475.031919
Internal energy at 298.15 K (Hartree): -475.022739
Enthalpy at 298.15 K (Hartree): -475.021795
Free energy at 298.15 K (Hartree): -475.068149
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1580.4127919501
Atomization energy at 298.15 K (kcal/mol): -1588.872240779
Atomization enthalpy at 298.15 K (kcal/mol): -1597.762160782
Atomization free energy at 298.15 K (kcal/mol): -1473.128833238