Molecule SMILES: CC12CN=COCC1N2
Rotational constants A, B, C (GHz): 2.85162, 1.58847, 1.20822
Dipole moment mu (Debye): 1.9892
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1064.7636
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -419.185869
Internal energy at 298.15 K (Hartree): -419.177639
Enthalpy at 298.15 K (Hartree): -419.176694
Free energy at 298.15 K (Hartree): -419.218541
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1801.0800968541
Atomization energy at 298.15 K (kcal/mol): -1812.801964974
Atomization enthalpy at 298.15 K (kcal/mol): -1823.470245483
Atomization free energy at 298.15 K (kcal/mol): -1671.710958887