Molecule SMILES: CCC(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.58402, 0.84513, 0.77915
Dipole moment mu (Debye): 2.4716
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1605.8695
Zero-point vibrational energy (Hartree): 0.203998
Internal energy at 0 K (Hartree): -388.310694
Internal energy at 298.15 K (Hartree): -388.300139
Enthalpy at 298.15 K (Hartree): -388.299195
Free energy at 298.15 K (Hartree): -388.347192
Heat capacity at 298.15 K (cal/mol K): 38.18
Atomization energy at 0 K (kcal/mol): -2176.2746305531
Atomization energy at 298.15 K (kcal/mol): -2190.0930062421
Atomization enthalpy at 298.15 K (kcal/mol): -2203.13389828
Atomization free energy at 298.15 K (kcal/mol): -2023.1806323141