Molecule SMILES: C1C2OC2C2=C1C=CN2
Rotational constants A, B, C (GHz): 3.94532, 1.56511, 1.21697
Dipole moment mu (Debye): 2.2464
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 984.0335
Zero-point vibrational energy (Hartree): 0.127756
Internal energy at 0 K (Hartree): -400.763489
Internal energy at 298.15 K (Hartree): -400.757027
Enthalpy at 298.15 K (Hartree): -400.756083
Free energy at 298.15 K (Hartree): -400.794118
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1685.3222566061
Atomization energy at 298.15 K (kcal/mol): -1695.488529915
Atomization enthalpy at 298.15 K (kcal/mol): -1704.378449918
Atomization free energy at 298.15 K (kcal/mol): -1575.0356673291