Molecule SMILES: CCC(C)C1CCC1=O
Rotational constants A, B, C (GHz): 2.83241, 1.0045, 0.79243
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1517.9447
Zero-point vibrational energy (Hartree): 0.203967
Internal energy at 0 K (Hartree): -388.312684
Internal energy at 298.15 K (Hartree): -388.302473
Enthalpy at 298.15 K (Hartree): -388.301529
Free energy at 298.15 K (Hartree): -388.348269
Heat capacity at 298.15 K (cal/mol K): 37.653
Atomization energy at 0 K (kcal/mol): -2177.5233734631
Atomization energy at 298.15 K (kcal/mol): -2191.5576122481
Atomization enthalpy at 298.15 K (kcal/mol): -2204.598504286
Atomization free energy at 298.15 K (kcal/mol): -2023.8564595071