Molecule SMILES: CC1=CC(OC=N)=CO1
Rotational constants A, B, C (GHz): 6.6852, 0.8145, 0.74107
Dipole moment mu (Debye): 2.9664
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1490.5675
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -437.90896
Internal energy at 298.15 K (Hartree): -437.900422
Enthalpy at 298.15 K (Hartree): -437.899478
Free energy at 298.15 K (Hartree): -437.942952
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1639.9307655821
Atomization energy at 298.15 K (kcal/mol): -1648.793702698
Atomization enthalpy at 298.15 K (kcal/mol): -1657.683622701
Atomization free energy at 298.15 K (kcal/mol): -1531.4984654