Molecule SMILES: OC1C2CC=CN2C1=N
Rotational constants A, B, C (GHz): 2.60855, 1.79332, 1.28908
Dipole moment mu (Debye): 1.9097
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 991.3669
Zero-point vibrational energy (Hartree): 0.137628
Internal energy at 0 K (Hartree): -417.994357
Internal energy at 298.15 K (Hartree): -417.986682
Enthalpy at 298.15 K (Hartree): -417.985738
Free energy at 298.15 K (Hartree): -418.026724
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1681.24721316
Atomization energy at 298.15 K (kcal/mol): -1691.540243287
Atomization enthalpy at 298.15 K (kcal/mol): -1701.023159295
Atomization free energy at 298.15 K (kcal/mol): -1565.05764672