Molecule SMILES: O=CC1C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.67255, 1.73704, 1.39067
Dipole moment mu (Debye): 2.28
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 972.4295
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -401.909844
Internal energy at 298.15 K (Hartree): -401.9024
Enthalpy at 298.15 K (Hartree): -401.901456
Free energy at 298.15 K (Hartree): -401.942252
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1776.8187163871
Atomization energy at 298.15 K (kcal/mol): -1788.1458813461
Atomization enthalpy at 298.15 K (kcal/mol): -1798.221793359
Atomization free energy at 298.15 K (kcal/mol): -1654.277503849