Molecule SMILES: CC12CC3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.62742, 1.61796, 1.17158
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1085.5593
Zero-point vibrational energy (Hartree): 0.158981
Internal energy at 0 K (Hartree): -385.86005
Internal energy at 298.15 K (Hartree): -385.852006
Enthalpy at 298.15 K (Hartree): -385.851062
Free energy at 298.15 K (Hartree): -385.892417
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1894.1767045851
Atomization energy at 298.15 K (kcal/mol): -1906.0165443971
Atomization enthalpy at 298.15 K (kcal/mol): -1916.685452415
Atomization free energy at 298.15 K (kcal/mol): -1765.2323902111