Molecule SMILES: CC(=O)C1OCC1=NO
Rotational constants A, B, C (GHz): 2.50623, 1.25362, 0.94651
Dipole moment mu (Debye): 3.3876
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1232.7511
Zero-point vibrational energy (Hartree): 0.120807
Internal energy at 0 K (Hartree): -474.966215
Internal energy at 298.15 K (Hartree): -474.956935
Enthalpy at 298.15 K (Hartree): -474.955991
Free energy at 298.15 K (Hartree): -475.001146
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1539.1829406141
Atomization energy at 298.15 K (kcal/mol): -1547.579638543
Atomization enthalpy at 298.15 K (kcal/mol): -1556.469558546
Atomization free energy at 298.15 K (kcal/mol): -1431.083847711