Molecule SMILES: CC1OC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.45709, 1.36374, 0.92256
Dipole moment mu (Debye): 3.8725
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1212.4955
Zero-point vibrational energy (Hartree): 0.122872
Internal energy at 0 K (Hartree): -475.033115
Internal energy at 298.15 K (Hartree): -475.0245
Enthalpy at 298.15 K (Hartree): -475.023555
Free energy at 298.15 K (Hartree): -475.067204
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1581.1632927141
Atomization energy at 298.15 K (kcal/mol): -1589.977284128
Atomization enthalpy at 298.15 K (kcal/mol): -1598.866576622
Atomization free energy at 298.15 K (kcal/mol): -1472.535837233