Molecule SMILES: OCC(CC1CO1)=NO
Rotational constants A, B, C (GHz): 3.27613, 0.86599, 0.76325
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1496.1258
Zero-point vibrational energy (Hartree): 0.145515
Internal energy at 0 K (Hartree): -476.143845
Internal energy at 298.15 K (Hartree): -476.134297
Enthalpy at 298.15 K (Hartree): -476.133352
Free energy at 298.15 K (Hartree): -476.179331
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1650.3047443701
Atomization energy at 298.15 K (kcal/mol): -1660.3103753751
Atomization enthalpy at 298.15 K (kcal/mol): -1670.3856598791
Atomization free energy at 298.15 K (kcal/mol): -1529.18295719