Molecule SMILES: CCCOC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.69512, 0.92972, 0.76929
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1572.6859
Zero-point vibrational energy (Hartree): 0.179589
Internal energy at 0 K (Hartree): -424.219985
Internal energy at 298.15 K (Hartree): -424.20983
Enthalpy at 298.15 K (Hartree): -424.208886
Free energy at 298.15 K (Hartree): -424.255897
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1983.0206838231
Atomization energy at 298.15 K (kcal/mol): -1995.312330115
Atomization enthalpy at 298.15 K (kcal/mol): -2007.167230143
Atomization free energy at 298.15 K (kcal/mol): -1842.67390341