Molecule SMILES: CC1=CC(OC=N)OC1
Rotational constants A, B, C (GHz): 4.6108, 0.86094, 0.79819
Dipole moment mu (Debye): 3.58
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1470.5859
Zero-point vibrational energy (Hartree): 0.146786
Internal energy at 0 K (Hartree): -439.095334
Internal energy at 298.15 K (Hartree): -439.086321
Enthalpy at 298.15 K (Hartree): -439.085377
Free energy at 298.15 K (Hartree): -439.129982
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1756.5395080341
Atomization energy at 298.15 K (kcal/mol): -1766.881483863
Atomization enthalpy at 298.15 K (kcal/mol): -1776.957395876
Atomization free energy at 298.15 K (kcal/mol): -1635.147891984