Molecule SMILES: CC1C2C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.86348, 1.62178, 1.46019
Dipole moment mu (Debye): 3.3076
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 988.4403
Zero-point vibrational energy (Hartree): 0.162007
Internal energy at 0 K (Hartree): -385.924439
Internal energy at 298.15 K (Hartree): -385.917315
Enthalpy at 298.15 K (Hartree): -385.916371
Free energy at 298.15 K (Hartree): -385.955694
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1934.5813815861
Atomization energy at 298.15 K (kcal/mol): -1946.9985296781
Atomization enthalpy at 298.15 K (kcal/mol): -1957.667437696
Atomization free energy at 298.15 K (kcal/mol): -1804.9392772041