Molecule SMILES: CC1CC(CO1)C=O
Rotational constants A, B, C (GHz): 4.95094, 1.2613, 1.14507
Dipole moment mu (Debye): 2.6723
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1071.109
Zero-point vibrational energy (Hartree): 0.153402
Internal energy at 0 K (Hartree): -384.95869
Internal energy at 298.15 K (Hartree): -384.950482
Enthalpy at 298.15 K (Hartree): -384.949538
Free energy at 298.15 K (Hartree): -384.992464
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1723.24639053
Atomization energy at 298.15 K (kcal/mol): -1734.0935111041
Atomization enthalpy at 298.15 K (kcal/mol): -1744.170050626
Atomization free energy at 298.15 K (kcal/mol): -1604.056076052