Molecule SMILES: COC1(CC1CO)C=O
Rotational constants A, B, C (GHz): 2.8919, 1.00522, 0.87289
Dipole moment mu (Debye): 2.4205
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1375.6652
Zero-point vibrational energy (Hartree): 0.155971
Internal energy at 0 K (Hartree): -460.136843
Internal energy at 298.15 K (Hartree): -460.126724
Enthalpy at 298.15 K (Hartree): -460.12578
Free energy at 298.15 K (Hartree): -460.17224
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1794.5150976961
Atomization energy at 298.15 K (kcal/mol): -1805.0516013151
Atomization enthalpy at 298.15 K (kcal/mol): -1815.720509333
Atomization free energy at 298.15 K (kcal/mol): -1666.9600882481