Molecule SMILES: CC1(COC1)CCC=O
Rotational constants A, B, C (GHz): 3.51227, 0.76701, 0.71493
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1617.7742
Zero-point vibrational energy (Hartree): 0.180188
Internal energy at 0 K (Hartree): -424.215689
Internal energy at 298.15 K (Hartree): -424.205718
Enthalpy at 298.15 K (Hartree): -424.204774
Free energy at 298.15 K (Hartree): -424.251999
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1980.3249051591
Atomization energy at 298.15 K (kcal/mol): -1992.7320131071
Atomization enthalpy at 298.15 K (kcal/mol): -2004.586913135
Atomization free energy at 298.15 K (kcal/mol): -1840.2278733281