Molecule SMILES: CC12CC3C(C13)C(=O)C2
Rotational constants A, B, C (GHz): 2.91936, 1.62457, 1.304
Dipole moment mu (Debye): 3.4305
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1023.9966
Zero-point vibrational energy (Hartree): 0.160209
Internal energy at 0 K (Hartree): -385.90109
Internal energy at 298.15 K (Hartree): -385.893644
Enthalpy at 298.15 K (Hartree): -385.8927
Free energy at 298.15 K (Hartree): -385.932604
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1919.9296739451
Atomization energy at 298.15 K (kcal/mol): -1932.1447641391
Atomization enthalpy at 298.15 K (kcal/mol): -1942.813672157
Atomization free energy at 298.15 K (kcal/mol): -1790.4500943941