Molecule SMILES: O=C1C2CC3C=CN1C23
Rotational constants A, B, C (GHz): 2.86122, 2.0908, 1.58572
Dipole moment mu (Debye): 3.6118
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 857.2851
Zero-point vibrational energy (Hartree): 0.127153
Internal energy at 0 K (Hartree): -400.743656
Internal energy at 298.15 K (Hartree): -400.737405
Enthalpy at 298.15 K (Hartree): -400.736461
Free energy at 298.15 K (Hartree): -400.774136
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1672.8768706091
Atomization energy at 298.15 K (kcal/mol): -1683.1755483171
Atomization enthalpy at 298.15 K (kcal/mol): -1692.06546832
Atomization free energy at 298.15 K (kcal/mol): -1562.4967824911