Molecule SMILES: CCC1C2C3CC1C23O
Rotational constants A, B, C (GHz): 3.50313, 1.127, 1.07176
Dipole moment mu (Debye): 1.1891
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1242.3746
Zero-point vibrational energy (Hartree): 0.182757
Internal energy at 0 K (Hartree): -387.036203
Internal energy at 298.15 K (Hartree): -387.027715
Enthalpy at 298.15 K (Hartree): -387.026771
Free energy at 298.15 K (Hartree): -387.069233
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -2004.3716775481
Atomization energy at 298.15 K (kcal/mol): -2017.7100088521
Atomization enthalpy at 298.15 K (kcal/mol): -2029.56490888
Atomization free energy at 298.15 K (kcal/mol): -1862.4724398691