Molecule SMILES: O=C1CC2NC2C=CN1
Rotational constants A, B, C (GHz): 2.85294, 1.56909, 1.09548
Dipole moment mu (Debye): 2.8103
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1071.8754
Zero-point vibrational energy (Hartree): 0.139344
Internal energy at 0 K (Hartree): -418.023485
Internal energy at 298.15 K (Hartree): -418.01617
Enthalpy at 298.15 K (Hartree): -418.015226
Free energy at 298.15 K (Hartree): -418.055268
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1699.525295312
Atomization energy at 298.15 K (kcal/mol): -1710.044228679
Atomization enthalpy at 298.15 K (kcal/mol): -1719.527144687
Atomization free energy at 298.15 K (kcal/mol): -1582.969263616