Molecule SMILES: CC1C2(O)CCC12CO
Rotational constants A, B, C (GHz): 2.05024, 1.33876, 1.21229
Dipole moment mu (Debye): 0.7571
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1204.4935
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -424.190362
Internal energy at 298.15 K (Hartree): -424.18043
Enthalpy at 298.15 K (Hartree): -424.179486
Free energy at 298.15 K (Hartree): -424.224923
Heat capacity at 298.15 K (cal/mol K): 36.995
Atomization energy at 0 K (kcal/mol): -1964.4319847161
Atomization energy at 298.15 K (kcal/mol): -1976.863565515
Atomization enthalpy at 298.15 K (kcal/mol): -1988.718465543
Atomization free energy at 298.15 K (kcal/mol): -1823.237439644