Molecule SMILES: CC1C2C3C1CCC23O
Rotational constants A, B, C (GHz): 2.82037, 1.55381, 1.2079
Dipole moment mu (Debye): 1.215
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1103.8494
Zero-point vibrational energy (Hartree): 0.183779
Internal energy at 0 K (Hartree): -387.073554
Internal energy at 298.15 K (Hartree): -387.065558
Enthalpy at 298.15 K (Hartree): -387.064614
Free energy at 298.15 K (Hartree): -387.105387
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -2027.8097662071
Atomization energy at 298.15 K (kcal/mol): -2041.4568319391
Atomization enthalpy at 298.15 K (kcal/mol): -2053.311731967
Atomization free energy at 298.15 K (kcal/mol): -1885.1594002551