Molecule SMILES: ON=C1C2CC2C2NC12
Rotational constants A, B, C (GHz): 3.10999, 1.48352, 1.15061
Dipole moment mu (Debye): 1.883
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1060.5465
Zero-point vibrational energy (Hartree): 0.137754
Internal energy at 0 K (Hartree): -417.928339
Internal energy at 298.15 K (Hartree): -417.921107
Enthalpy at 298.15 K (Hartree): -417.920162
Free energy at 298.15 K (Hartree): -417.959812
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1639.820323998
Atomization energy at 298.15 K (kcal/mol): -1650.391340612
Atomization enthalpy at 298.15 K (kcal/mol): -1659.873629111
Atomization free energy at 298.15 K (kcal/mol): -1523.069764512