Molecule SMILES: C1COCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.86752, 1.39892, 0.99021
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1142.9135
Zero-point vibrational energy (Hartree): 0.124061
Internal energy at 0 K (Hartree): -474.987394
Internal energy at 298.15 K (Hartree): -474.97928
Enthalpy at 298.15 K (Hartree): -474.978336
Free energy at 298.15 K (Hartree): -475.020656
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1552.472953725
Atomization energy at 298.15 K (kcal/mol): -1561.601327148
Atomization enthalpy at 298.15 K (kcal/mol): -1570.491247151
Atomization free energy at 298.15 K (kcal/mol): -1443.326548301