Molecule SMILES: C1OC1C1=CN=CO1
Rotational constants A, B, C (GHz): 6.48308, 1.46554, 1.29687
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 894.6878
Zero-point vibrational energy (Hartree): 0.096989
Internal energy at 0 K (Hartree): -398.600314
Internal energy at 298.15 K (Hartree): -398.594014
Enthalpy at 298.15 K (Hartree): -398.59307
Free energy at 298.15 K (Hartree): -398.631367
Heat capacity at 298.15 K (cal/mol K): 22.715
Atomization energy at 0 K (kcal/mol): -1350.4432936301
Atomization energy at 298.15 K (kcal/mol): -1358.0443101471
Atomization enthalpy at 298.15 K (kcal/mol): -1365.155869644
Atomization free energy at 298.15 K (kcal/mol): -1262.664824674