Molecule SMILES: CN=COC1CC2NC12
Rotational constants A, B, C (GHz): 5.85998, 0.72995, 0.70052
Dipole moment mu (Debye): 4.1973
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1656.3072
Zero-point vibrational energy (Hartree): 0.158501
Internal energy at 0 K (Hartree): -419.146497
Internal energy at 298.15 K (Hartree): -419.137582
Enthalpy at 298.15 K (Hartree): -419.136638
Free energy at 298.15 K (Hartree): -419.181528
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1776.3738125061
Atomization energy at 298.15 K (kcal/mol): -1787.665836961
Atomization enthalpy at 298.15 K (kcal/mol): -1798.334744979
Atomization free energy at 298.15 K (kcal/mol): -1648.48496827