Molecule SMILES: CC1OCC1=O
Rotational constants A, B, C (GHz): 5.12788, 3.90547, 2.45414
Dipole moment mu (Debye): 0.9705
Isotropic polarizability alpha (Bohr^3): 46.89
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 525.6219
Zero-point vibrational energy (Hartree): 0.094977
Internal energy at 0 K (Hartree): -306.365166
Internal energy at 298.15 K (Hartree): -306.359174
Enthalpy at 298.15 K (Hartree): -306.35823
Free energy at 298.15 K (Hartree): -306.394728
Heat capacity at 298.15 K (cal/mol K): 20.774
Atomization energy at 0 K (kcal/mol): -1159.186080538
Atomization energy at 298.15 K (kcal/mol): -1166.091189574
Atomization enthalpy at 298.15 K (kcal/mol): -1172.611008084
Atomization free energy at 298.15 K (kcal/mol): -1082.348858506