Molecule SMILES: CC1(CCCOC1=O)C
Rotational constants A, B, C (GHz): 2.18179, 1.67792, 1.22673
Dipole moment mu (Debye): 4.1837
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1120.6525
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -424.281462
Internal energy at 298.15 K (Hartree): -424.272406
Enthalpy at 298.15 K (Hartree): -424.271462
Free energy at 298.15 K (Hartree): -424.315069
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -2021.598054616
Atomization energy at 298.15 K (kcal/mol): -2034.5793332991
Atomization enthalpy at 298.15 K (kcal/mol): -2046.434233327
Atomization free energy at 298.15 K (kcal/mol): -1879.8048659581