Molecule SMILES: OCC1CC(=NO)C1O
Rotational constants A, B, C (GHz): 2.31148, 1.14689, 0.90065
Dipole moment mu (Debye): 1.3467
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1315.0873
Zero-point vibrational energy (Hartree): 0.145227
Internal energy at 0 K (Hartree): -476.15284
Internal energy at 298.15 K (Hartree): -476.142985
Enthalpy at 298.15 K (Hartree): -476.142041
Free energy at 298.15 K (Hartree): -476.188026
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1655.9491878251
Atomization energy at 298.15 K (kcal/mol): -1665.7621735671
Atomization enthalpy at 298.15 K (kcal/mol): -1675.8380855801
Atomization free energy at 298.15 K (kcal/mol): -1534.639147945