Molecule SMILES: C1C=CC2CN=COC12
Rotational constants A, B, C (GHz): 3.4502, 1.56587, 1.12891
Dipole moment mu (Debye): 2.1641
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1049.5973
Zero-point vibrational energy (Hartree): 0.151397
Internal energy at 0 K (Hartree): -401.965526
Internal energy at 298.15 K (Hartree): -401.958736
Enthalpy at 298.15 K (Hartree): -401.957791
Free energy at 298.15 K (Hartree): -401.996568
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1811.759672525
Atomization energy at 298.15 K (kcal/mol): -1823.49722837
Atomization enthalpy at 298.15 K (kcal/mol): -1833.572512874
Atomization free energy at 298.15 K (kcal/mol): -1688.3612826931