Molecule SMILES: OC1=CNC=C1C1CN1
Rotational constants A, B, C (GHz): 2.95762, 1.3885, 0.99628
Dipole moment mu (Debye): 1.9784
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1154.6564
Zero-point vibrational energy (Hartree): 0.138032
Internal energy at 0 K (Hartree): -418.003877
Internal energy at 298.15 K (Hartree): -417.99573
Enthalpy at 298.15 K (Hartree): -417.994786
Free energy at 298.15 K (Hartree): -418.036885
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1687.22109884
Atomization energy at 298.15 K (kcal/mol): -1697.217944719
Atomization enthalpy at 298.15 K (kcal/mol): -1706.700860727
Atomization free energy at 298.15 K (kcal/mol): -1571.433765669