Molecule SMILES: OC1CC1N1C=CN=C1
Rotational constants A, B, C (GHz): 3.70956, 1.24722, 1.0579
Dipole moment mu (Debye): 3.5701
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1131.1191
Zero-point vibrational energy (Hartree): 0.137441
Internal energy at 0 K (Hartree): -418.013041
Internal energy at 298.15 K (Hartree): -418.005145
Enthalpy at 298.15 K (Hartree): -418.004201
Free energy at 298.15 K (Hartree): -418.046037
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1692.971591316
Atomization energy at 298.15 K (kcal/mol): -1703.1259419541
Atomization enthalpy at 298.15 K (kcal/mol): -1712.608857962
Atomization free energy at 298.15 K (kcal/mol): -1577.176728037