Molecule SMILES: CCC(O)C1CC1C
Rotational constants A, B, C (GHz): 3.63828, 1.17732, 1.01858
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1264.5116
Zero-point vibrational energy (Hartree): 0.198577
Internal energy at 0 K (Hartree): -350.198775
Internal energy at 298.15 K (Hartree): -350.188878
Enthalpy at 298.15 K (Hartree): -350.187933
Free energy at 298.15 K (Hartree): -350.233456
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2009.89250173
Atomization energy at 298.15 K (kcal/mol): -2023.234598088
Atomization enthalpy at 298.15 K (kcal/mol): -2035.682494121
Atomization free energy at 298.15 K (kcal/mol): -1864.785438043