Molecule SMILES: O=C1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.81015, 2.96431, 2.82556
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 55.09
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 543.4531
Zero-point vibrational energy (Hartree): 0.091811
Internal energy at 0 K (Hartree): -323.340989
Internal energy at 298.15 K (Hartree): -323.335884
Enthalpy at 298.15 K (Hartree): -323.33494
Free energy at 298.15 K (Hartree): -323.369664
Heat capacity at 298.15 K (cal/mol K): 20.004
Atomization energy at 0 K (kcal/mol): -1228.238425916
Atomization energy at 298.15 K (kcal/mol): -1235.700762944
Atomization enthalpy at 298.15 K (kcal/mol): -1242.219953945
Atomization free energy at 298.15 K (kcal/mol): -1148.350882635