Molecule SMILES: CC1OCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.88809, 1.3488, 1.00631
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1157.2548
Zero-point vibrational energy (Hartree): 0.122707
Internal energy at 0 K (Hartree): -474.990766
Internal energy at 298.15 K (Hartree): -474.982091
Enthalpy at 298.15 K (Hartree): -474.981147
Free energy at 298.15 K (Hartree): -475.024567
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1554.5889140731
Atomization energy at 298.15 K (kcal/mol): -1563.3652549471
Atomization enthalpy at 298.15 K (kcal/mol): -1572.2551749501
Atomization free energy at 298.15 K (kcal/mol): -1445.780736