Molecule SMILES: CN1CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.55418, 1.66786, 1.22942
Dipole moment mu (Debye): 3.1122
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1072.6969
Zero-point vibrational energy (Hartree): 0.172451
Internal energy at 0 K (Hartree): -403.147048
Internal energy at 298.15 K (Hartree): -403.139148
Enthalpy at 298.15 K (Hartree): -403.138204
Free energy at 298.15 K (Hartree): -403.17932
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1925.323741309
Atomization energy at 298.15 K (kcal/mol): -1938.141867652
Atomization enthalpy at 298.15 K (kcal/mol): -1949.403771675
Atomization free energy at 298.15 K (kcal/mol): -1789.326225775