Molecule SMILES: O=CN1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.6457, 1.19517, 1.03237
Dipole moment mu (Debye): 3.8876
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1173.902
Zero-point vibrational energy (Hartree): 0.147614
Internal energy at 0 K (Hartree): -401.909929
Internal energy at 298.15 K (Hartree): -401.90203
Enthalpy at 298.15 K (Hartree): -401.901086
Free energy at 298.15 K (Hartree): -401.942633
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1776.872054652
Atomization energy at 298.15 K (kcal/mol): -1787.9137030161
Atomization enthalpy at 298.15 K (kcal/mol): -1797.989615029
Atomization free energy at 298.15 K (kcal/mol): -1654.516584778