Molecule SMILES: ON=C1CC=CC1O
Rotational constants A, B, C (GHz): 3.2791, 1.82152, 1.24148
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 935.3095
Zero-point vibrational energy (Hartree): 0.118408
Internal energy at 0 K (Hartree): -399.761374
Internal energy at 298.15 K (Hartree): -399.753759
Enthalpy at 298.15 K (Hartree): -399.752815
Free energy at 298.15 K (Hartree): -399.793593
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1451.167273256
Atomization energy at 298.15 K (kcal/mol): -1459.7202209261
Atomization enthalpy at 298.15 K (kcal/mol): -1468.017772433
Atomization free energy at 298.15 K (kcal/mol): -1350.749518022