Molecule SMILES: CC1(O)C2CC3CC1N23
Rotational constants A, B, C (GHz): 2.84096, 1.59925, 1.58138
Dipole moment mu (Debye): 2.7172
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 978.8965
Zero-point vibrational energy (Hartree): 0.171621
Internal energy at 0 K (Hartree): -403.09273
Internal energy at 298.15 K (Hartree): -403.084945
Enthalpy at 298.15 K (Hartree): -403.084001
Free energy at 298.15 K (Hartree): -403.124301
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1891.2387074471
Atomization energy at 298.15 K (kcal/mol): -1904.128997325
Atomization enthalpy at 298.15 K (kcal/mol): -1915.390901348
Atomization free energy at 298.15 K (kcal/mol): -1754.801308104