Molecule SMILES: CC(O)C(=NO)C1CC1
Rotational constants A, B, C (GHz): 2.47252, 1.19616, 0.92541
Dipole moment mu (Debye): 2.1788
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1324.2365
Zero-point vibrational energy (Hartree): 0.168986
Internal energy at 0 K (Hartree): -440.229992
Internal energy at 298.15 K (Hartree): -440.220107
Enthalpy at 298.15 K (Hartree): -440.219163
Free energy at 298.15 K (Hartree): -440.264686
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -1840.695995042
Atomization energy at 298.15 K (kcal/mol): -1852.267888511
Atomization enthalpy at 298.15 K (kcal/mol): -1863.529792534
Atomization free energy at 298.15 K (kcal/mol): -1705.962282634