Molecule SMILES: OCC1COCC1=NO
Rotational constants A, B, C (GHz): 1.82472, 1.70169, 0.96524
Dipole moment mu (Debye): 1.5292
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1206.481
Zero-point vibrational energy (Hartree): 0.147423
Internal energy at 0 K (Hartree): -476.176472
Internal energy at 298.15 K (Hartree): -476.16765
Enthalpy at 298.15 K (Hartree): -476.166705
Free energy at 298.15 K (Hartree): -476.210278
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1670.7784805131
Atomization energy at 298.15 K (kcal/mol): -1681.239683052
Atomization enthalpy at 298.15 K (kcal/mol): -1691.314967556
Atomization free energy at 298.15 K (kcal/mol): -1548.6024782131