Molecule SMILES: CC1(CO)OCC1=NO
Rotational constants A, B, C (GHz): 2.99166, 1.04174, 0.99599
Dipole moment mu (Debye): 1.9359
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1269.4886
Zero-point vibrational energy (Hartree): 0.144949
Internal energy at 0 K (Hartree): -476.155228
Internal energy at 298.15 K (Hartree): -476.145673
Enthalpy at 298.15 K (Hartree): -476.144729
Free energy at 298.15 K (Hartree): -476.189586
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1657.4476793171
Atomization energy at 298.15 K (kcal/mol): -1667.448917759
Atomization enthalpy at 298.15 K (kcal/mol): -1677.524829772
Atomization free energy at 298.15 K (kcal/mol): -1535.618061985