Molecule SMILES: CC1=COC=C1OC=N
Rotational constants A, B, C (GHz): 3.16202, 1.14063, 0.85603
Dipole moment mu (Debye): 2.3231
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1298.7041
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -437.905172
Internal energy at 298.15 K (Hartree): -437.896642
Enthalpy at 298.15 K (Hartree): -437.895698
Free energy at 298.15 K (Hartree): -437.939214
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1637.5537614901
Atomization energy at 298.15 K (kcal/mol): -1646.421718678
Atomization enthalpy at 298.15 K (kcal/mol): -1655.311638681
Atomization free energy at 298.15 K (kcal/mol): -1529.152836758