Molecule SMILES: CC(C)CC1CCC1=O
Rotational constants A, B, C (GHz): 2.96895, 0.96856, 0.77048
Dipole moment mu (Debye): 2.6348
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1552.6535
Zero-point vibrational energy (Hartree): 0.203823
Internal energy at 0 K (Hartree): -388.311975
Internal energy at 298.15 K (Hartree): -388.301763
Enthalpy at 298.15 K (Hartree): -388.300819
Free energy at 298.15 K (Hartree): -388.348215
Heat capacity at 298.15 K (cal/mol K): 37.608
Atomization energy at 0 K (kcal/mol): -2177.0784695821
Atomization energy at 298.15 K (kcal/mol): -2191.1120808581
Atomization enthalpy at 298.15 K (kcal/mol): -2204.152972896
Atomization free energy at 298.15 K (kcal/mol): -2023.8225740211