Molecule SMILES: CC1(CO)C2CC=CC12
Rotational constants A, B, C (GHz): 3.44025, 1.13984, 1.12129
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1205.5536
Zero-point vibrational energy (Hartree): 0.182718
Internal energy at 0 K (Hartree): -387.08426
Internal energy at 298.15 K (Hartree): -387.075394
Enthalpy at 298.15 K (Hartree): -387.07445
Free energy at 298.15 K (Hartree): -387.117396
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -2034.527877561
Atomization energy at 298.15 K (kcal/mol): -2047.629010463
Atomization enthalpy at 298.15 K (kcal/mol): -2059.483910491
Atomization free energy at 298.15 K (kcal/mol): -1892.695155836