Molecule SMILES: OC1=CC(=N)C=CO1
Rotational constants A, B, C (GHz): 4.05253, 1.88211, 1.28522
Dipole moment mu (Debye): 4.5035
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 870.3946
Zero-point vibrational energy (Hartree): 0.09711
Internal energy at 0 K (Hartree): -398.628385
Internal energy at 298.15 K (Hartree): -398.621858
Enthalpy at 298.15 K (Hartree): -398.620914
Free energy at 298.15 K (Hartree): -398.658955
Heat capacity at 298.15 K (cal/mol K): 25.047
Atomization energy at 0 K (kcal/mol): -1368.058098769
Atomization energy at 298.15 K (kcal/mol): -1375.516670743
Atomization enthalpy at 298.15 K (kcal/mol): -1382.62823024
Atomization free energy at 298.15 K (kcal/mol): -1279.9765429661