Molecule SMILES: CC(=O)C1(C)CCCO1
Rotational constants A, B, C (GHz): 2.30376, 1.37749, 1.336
Dipole moment mu (Debye): 2.0325
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1140.389
Zero-point vibrational energy (Hartree): 0.180765
Internal energy at 0 K (Hartree): -424.263578
Internal energy at 298.15 K (Hartree): -424.253843
Enthalpy at 298.15 K (Hartree): -424.252899
Free energy at 298.15 K (Hartree): -424.298835
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -2010.3756836601
Atomization energy at 298.15 K (kcal/mol): -2022.9308837321
Atomization enthalpy at 298.15 K (kcal/mol): -2034.78578376
Atomization free energy at 298.15 K (kcal/mol): -1869.617884852