Molecule SMILES: C1CC(=O)OCC1=NO
Rotational constants A, B, C (GHz): 4.17846, 1.04831, 0.87444
Dipole moment mu (Debye): 3.7615
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1253.0381
Zero-point vibrational energy (Hartree): 0.12432
Internal energy at 0 K (Hartree): -475.022592
Internal energy at 298.15 K (Hartree): -475.014447
Enthalpy at 298.15 K (Hartree): -475.013503
Free energy at 298.15 K (Hartree): -475.055844
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1574.560015507
Atomization energy at 298.15 K (kcal/mol): -1583.668936151
Atomization enthalpy at 298.15 K (kcal/mol): -1592.558856154
Atomization free energy at 298.15 K (kcal/mol): -1465.407334993