Molecule SMILES: O=CN1C2CC1C21CC1
Rotational constants A, B, C (GHz): 2.68071, 1.61468, 1.20197
Dipole moment mu (Debye): 3.8493
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1057.7571
Zero-point vibrational energy (Hartree): 0.147545
Internal energy at 0 K (Hartree): -401.875056
Internal energy at 298.15 K (Hartree): -401.867403
Enthalpy at 298.15 K (Hartree): -401.866459
Free energy at 298.15 K (Hartree): -401.90719
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1754.988933295
Atomization energy at 298.15 K (kcal/mol): -1766.1849488731
Atomization enthalpy at 298.15 K (kcal/mol): -1776.260860886
Atomization free energy at 298.15 K (kcal/mol): -1632.2757832911