Molecule SMILES: OC1C2C3C=CC1CN23
Rotational constants A, B, C (GHz): 2.50289, 1.98973, 1.8491
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 867.4454
Zero-point vibrational energy (Hartree): 0.151671
Internal energy at 0 K (Hartree): -401.942923
Internal energy at 298.15 K (Hartree): -401.936449
Enthalpy at 298.15 K (Hartree): -401.935504
Free energy at 298.15 K (Hartree): -401.973276
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1797.5760865981
Atomization energy at 298.15 K (kcal/mol): -1809.5119352871
Atomization enthalpy at 298.15 K (kcal/mol): -1819.587219791
Atomization free energy at 298.15 K (kcal/mol): -1673.745343065