Molecule SMILES: COC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.29248, 1.02123, 0.78842
Dipole moment mu (Debye): 2.3082
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1475.2838
Zero-point vibrational energy (Hartree): 0.155586
Internal energy at 0 K (Hartree): -460.131109
Internal energy at 298.15 K (Hartree): -460.121004
Enthalpy at 298.15 K (Hartree): -460.12006
Free energy at 298.15 K (Hartree): -460.167917
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1790.9169610901
Atomization energy at 298.15 K (kcal/mol): -1801.4622498351
Atomization enthalpy at 298.15 K (kcal/mol): -1812.131157853
Atomization free energy at 298.15 K (kcal/mol): -1664.2473668411