Molecule SMILES: CCC12CC1(O)CC2C
Rotational constants A, B, C (GHz): 1.99528, 1.56074, 1.11362
Dipole moment mu (Debye): 0.9938
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1239.591
Zero-point vibrational energy (Hartree): 0.20444
Internal energy at 0 K (Hartree): -388.270557
Internal energy at 298.15 K (Hartree): -388.260702
Enthalpy at 298.15 K (Hartree): -388.259758
Free energy at 298.15 K (Hartree): -388.304754
Heat capacity at 298.15 K (cal/mol K): 38.032
Atomization energy at 0 K (kcal/mol): -2151.08830182
Atomization energy at 298.15 K (kcal/mol): -2165.3459338091
Atomization enthalpy at 298.15 K (kcal/mol): -2178.386825847
Atomization free energy at 298.15 K (kcal/mol): -1996.5504053721