Molecule SMILES: CC12CC3C(O)C1CN23
Rotational constants A, B, C (GHz): 2.75141, 1.69086, 1.5261
Dipole moment mu (Debye): 1.0555
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 980.8995
Zero-point vibrational energy (Hartree): 0.172576
Internal energy at 0 K (Hartree): -403.096257
Internal energy at 298.15 K (Hartree): -403.088674
Enthalpy at 298.15 K (Hartree): -403.087729
Free energy at 298.15 K (Hartree): -403.127644
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1893.45193169
Atomization energy at 298.15 K (kcal/mol): -1906.4689783861
Atomization enthalpy at 298.15 K (kcal/mol): -1917.7302549
Atomization free energy at 298.15 K (kcal/mol): -1756.899070691