Molecule SMILES: OC1=CNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.44853, 0.91879, 0.83345
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1352.1096
Zero-point vibrational energy (Hartree): 0.13736
Internal energy at 0 K (Hartree): -418.004506
Internal energy at 298.15 K (Hartree): -417.996104
Enthalpy at 298.15 K (Hartree): -417.99516
Free energy at 298.15 K (Hartree): -418.038056
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1687.615802001
Atomization energy at 298.15 K (kcal/mol): -1697.4526330851
Atomization enthalpy at 298.15 K (kcal/mol): -1706.935549093
Atomization free energy at 298.15 K (kcal/mol): -1572.168578708