Molecule SMILES: CN1CC(=O)CC12CC2
Rotational constants A, B, C (GHz): 2.69325, 1.4417, 1.06219
Dipole moment mu (Debye): 2.8066
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1169.102
Zero-point vibrational energy (Hartree): 0.170261
Internal energy at 0 K (Hartree): -403.149186
Internal energy at 298.15 K (Hartree): -403.140628
Enthalpy at 298.15 K (Hartree): -403.139683
Free energy at 298.15 K (Hartree): -403.182292
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1926.665355551
Atomization energy at 298.15 K (kcal/mol): -1939.070580972
Atomization enthalpy at 298.15 K (kcal/mol): -1950.331857486
Atomization free energy at 298.15 K (kcal/mol): -1791.191182523