Molecule SMILES: CC12OC1CCC2=O
Rotational constants A, B, C (GHz): 2.78831, 2.56027, 1.56974
Dipole moment mu (Debye): 2.7698
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 829.471
Zero-point vibrational energy (Hartree): 0.13014
Internal energy at 0 K (Hartree): -383.762077
Internal energy at 298.15 K (Hartree): -383.754751
Enthalpy at 298.15 K (Hartree): -383.753807
Free energy at 298.15 K (Hartree): -383.793542
Heat capacity at 298.15 K (cal/mol K): 27.516
Atomization energy at 0 K (kcal/mol): -1600.212583427
Atomization energy at 298.15 K (kcal/mol): -1609.836061451
Atomization enthalpy at 298.15 K (kcal/mol): -1618.726608963
Atomization free energy at 298.15 K (kcal/mol): -1492.94431244