Molecule SMILES: CC1CC(CC=O)O1
Rotational constants A, B, C (GHz): 5.56041, 0.99746, 0.93909
Dipole moment mu (Debye): 3.7143
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1257.0451
Zero-point vibrational energy (Hartree): 0.151718
Internal energy at 0 K (Hartree): -384.938479
Internal energy at 298.15 K (Hartree): -384.92981
Enthalpy at 298.15 K (Hartree): -384.928866
Free energy at 298.15 K (Hartree): -384.973083
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1710.563806131
Atomization energy at 298.15 K (kcal/mol): -1721.1216450561
Atomization enthalpy at 298.15 K (kcal/mol): -1731.198184578
Atomization free energy at 298.15 K (kcal/mol): -1591.894324123