Molecule SMILES: OC12CN3C1C=CC3C2
Rotational constants A, B, C (GHz): 2.99499, 1.80861, 1.6837
Dipole moment mu (Debye): 2.1928
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 887.5211
Zero-point vibrational energy (Hartree): 0.150486
Internal energy at 0 K (Hartree): -401.909315
Internal energy at 298.15 K (Hartree): -401.902677
Enthalpy at 298.15 K (Hartree): -401.901733
Free energy at 298.15 K (Hartree): -401.939835
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1776.486764126
Atomization energy at 298.15 K (kcal/mol): -1788.319701339
Atomization enthalpy at 298.15 K (kcal/mol): -1798.395613352
Atomization free energy at 298.15 K (kcal/mol): -1652.7608145961