Molecule SMILES: O=C1NCC2N=COC12
Rotational constants A, B, C (GHz): 2.83206, 1.87134, 1.28822
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 935.2445
Zero-point vibrational energy (Hartree): 0.116401
Internal energy at 0 K (Hartree): -453.998911
Internal energy at 298.15 K (Hartree): -453.992112
Enthalpy at 298.15 K (Hartree): -453.991168
Free energy at 298.15 K (Hartree): -454.030671
Heat capacity at 298.15 K (cal/mol K): 25.633
Atomization energy at 0 K (kcal/mol): -1547.771656297
Atomization energy at 298.15 K (kcal/mol): -1556.836651311
Atomization enthalpy at 298.15 K (kcal/mol): -1565.133575309
Atomization free energy at 298.15 K (kcal/mol): -1444.316129994