Molecule SMILES: CC1CC2(O)CCC12O
Rotational constants A, B, C (GHz): 2.19607, 1.50063, 1.39335
Dipole moment mu (Debye): 2.0996
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1103.6568
Zero-point vibrational energy (Hartree): 0.180178
Internal energy at 0 K (Hartree): -424.200848
Internal energy at 298.15 K (Hartree): -424.191144
Enthalpy at 298.15 K (Hartree): -424.190199
Free energy at 298.15 K (Hartree): -424.234921
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -1971.0120440901
Atomization energy at 298.15 K (kcal/mol): -1983.586696941
Atomization enthalpy at 298.15 K (kcal/mol): -1995.44096946
Atomization free energy at 298.15 K (kcal/mol): -1829.511274626