Molecule SMILES: OC12CC3CC1C23C=O
Rotational constants A, B, C (GHz): 2.8384, 1.68592, 1.40807
Dipole moment mu (Debye): 3.1769
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 960.2144
Zero-point vibrational energy (Hartree): 0.135943
Internal energy at 0 K (Hartree): -421.786877
Internal energy at 298.15 K (Hartree): -421.779487
Enthalpy at 298.15 K (Hartree): -421.778543
Free energy at 298.15 K (Hartree): -421.818445
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1711.9267556791
Atomization energy at 298.15 K (kcal/mol): -1722.3992533801
Atomization enthalpy at 298.15 K (kcal/mol): -1731.882169388
Atomization free energy at 298.15 K (kcal/mol): -1595.5959997141