Molecule SMILES: CC1(CO)CC1O
Rotational constants A, B, C (GHz): 4.95676, 1.72855, 1.56012
Dipole moment mu (Debye): 1.1297
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 835.1956
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -346.830523
Internal energy at 298.15 K (Hartree): -346.822237
Enthalpy at 298.15 K (Hartree): -346.821293
Free energy at 298.15 K (Hartree): -346.862654
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1546.6684954751
Atomization energy at 298.15 K (kcal/mol): -1556.577490094
Atomization enthalpy at 298.15 K (kcal/mol): -1566.06166112
Atomization free energy at 298.15 K (kcal/mol): -1435.5743021151