Molecule SMILES: O=CN1CC1C1CCC1
Rotational constants A, B, C (GHz): 2.6915, 1.21305, 1.03033
Dipole moment mu (Debye): 3.7346
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1239.3236
Zero-point vibrational energy (Hartree): 0.171392
Internal energy at 0 K (Hartree): -403.12849
Internal energy at 298.15 K (Hartree): -403.119836
Enthalpy at 298.15 K (Hartree): -403.118892
Free energy at 298.15 K (Hartree): -403.162372
Heat capacity at 298.15 K (cal/mol K): 32.079
Atomization energy at 0 K (kcal/mol): -1913.678429287
Atomization energy at 298.15 K (kcal/mol): -1926.0234138441
Atomization enthalpy at 298.15 K (kcal/mol): -1937.285317867
Atomization free energy at 298.15 K (kcal/mol): -1778.691203243