Molecule SMILES: O=C1C2NC2C2CCN12
Rotational constants A, B, C (GHz): 2.47681, 2.11837, 1.37415
Dipole moment mu (Debye): 4.3473
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 938.9307
Zero-point vibrational energy (Hartree): 0.13938
Internal energy at 0 K (Hartree): -417.994915
Internal energy at 298.15 K (Hartree): -417.988106
Enthalpy at 298.15 K (Hartree): -417.987162
Free energy at 298.15 K (Hartree): -418.026145
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1681.597363182
Atomization energy at 298.15 K (kcal/mol): -1692.433816103
Atomization enthalpy at 298.15 K (kcal/mol): -1701.916732111
Atomization free energy at 298.15 K (kcal/mol): -1564.694319009