Molecule SMILES: CC1C(CO)CC1(C)C
Rotational constants A, B, C (GHz): 2.37467, 1.11798, 0.97182
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1399.6618
Zero-point vibrational energy (Hartree): 0.227071
Internal energy at 0 K (Hartree): -389.485682
Internal energy at 298.15 K (Hartree): -389.474892
Enthalpy at 298.15 K (Hartree): -389.473948
Free energy at 298.15 K (Hartree): -389.520807
Heat capacity at 298.15 K (cal/mol K): 40.978
Atomization energy at 0 K (kcal/mol): -2285.738555531
Atomization energy at 298.15 K (kcal/mol): -2301.1865720931
Atomization enthalpy at 298.15 K (kcal/mol): -2315.413456141
Atomization free energy at 298.15 K (kcal/mol): -2118.412025663