Molecule SMILES: COC(=O)C1CC(C)C1
Rotational constants A, B, C (GHz): 4.83694, 0.77963, 0.75753
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1609.7969
Zero-point vibrational energy (Hartree): 0.181505
Internal energy at 0 K (Hartree): -424.258395
Internal energy at 298.15 K (Hartree): -424.24847
Enthalpy at 298.15 K (Hartree): -424.247526
Free energy at 298.15 K (Hartree): -424.295042
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -2007.1233045131
Atomization energy at 298.15 K (kcal/mol): -2019.559277875
Atomization enthalpy at 298.15 K (kcal/mol): -2031.414177903
Atomization free energy at 298.15 K (kcal/mol): -1867.237743215