Molecule SMILES: OC12CN3CC1C=CC23
Rotational constants A, B, C (GHz): 2.44176, 2.25902, 1.74583
Dipole moment mu (Debye): 1.8703
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 861.6244
Zero-point vibrational energy (Hartree): 0.150851
Internal energy at 0 K (Hartree): -401.909597
Internal energy at 298.15 K (Hartree): -401.90315
Enthalpy at 298.15 K (Hartree): -401.902206
Free energy at 298.15 K (Hartree): -401.939811
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1776.663721664
Atomization energy at 298.15 K (kcal/mol): -1788.616513096
Atomization enthalpy at 298.15 K (kcal/mol): -1798.692425109
Atomization free energy at 298.15 K (kcal/mol): -1652.74575438