Molecule SMILES: O=CN1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 4.79453, 0.99366, 0.91885
Dipole moment mu (Debye): 3.7397
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1288.1024
Zero-point vibrational energy (Hartree): 0.147146
Internal energy at 0 K (Hartree): -401.902899
Internal energy at 298.15 K (Hartree): -401.8949
Enthalpy at 298.15 K (Hartree): -401.893956
Free energy at 298.15 K (Hartree): -401.935639
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1772.460666382
Atomization energy at 298.15 K (kcal/mol): -1783.439563846
Atomization enthalpy at 298.15 K (kcal/mol): -1793.515475859
Atomization free energy at 298.15 K (kcal/mol): -1650.127786832