Molecule SMILES: CC12C3CC1C(=O)C23C
Rotational constants A, B, C (GHz): 2.06176, 1.83183, 1.48318
Dipole moment mu (Debye): 3.6014
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1027.1659
Zero-point vibrational energy (Hartree): 0.158608
Internal energy at 0 K (Hartree): -385.876319
Internal energy at 298.15 K (Hartree): -385.867822
Enthalpy at 298.15 K (Hartree): -385.866878
Free energy at 298.15 K (Hartree): -385.909074
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1904.3856485061
Atomization energy at 298.15 K (kcal/mol): -1915.9412267411
Atomization enthalpy at 298.15 K (kcal/mol): -1926.610134759
Atomization free energy at 298.15 K (kcal/mol): -1775.684807624