Molecule SMILES: O=C1NCC2C1C1CN21
Rotational constants A, B, C (GHz): 2.91194, 1.76252, 1.40241
Dipole moment mu (Debye): 2.5539
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 939.1274
Zero-point vibrational energy (Hartree): 0.139362
Internal energy at 0 K (Hartree): -417.996321
Internal energy at 298.15 K (Hartree): -417.989479
Enthalpy at 298.15 K (Hartree): -417.988535
Free energy at 298.15 K (Hartree): -418.02755
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1682.4796408361
Atomization energy at 298.15 K (kcal/mol): -1693.2953859601
Atomization enthalpy at 298.15 K (kcal/mol): -1702.778301968
Atomization free energy at 298.15 K (kcal/mol): -1565.5759691541