Molecule SMILES: O=CC12CN1C=NC2
Rotational constants A, B, C (GHz): 4.18725, 1.89737, 1.53153
Dipole moment mu (Debye): 2.8614
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 807.7716
Zero-point vibrational energy (Hartree): 0.107959
Internal energy at 0 K (Hartree): -378.708685
Internal energy at 298.15 K (Hartree): -378.702143
Enthalpy at 298.15 K (Hartree): -378.701199
Free energy at 298.15 K (Hartree): -378.739506
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1406.176132974
Atomization energy at 298.15 K (kcal/mol): -1414.513845057
Atomization enthalpy at 298.15 K (kcal/mol): -1422.218400559
Atomization free energy at 298.15 K (kcal/mol): -1311.5145177971