Molecule SMILES: CC1COC(C)C1=NO
Rotational constants A, B, C (GHz): 2.02424, 1.61163, 1.04278
Dipole moment mu (Debye): 1.0893
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1205.6917
Zero-point vibrational energy (Hartree): 0.169848
Internal energy at 0 K (Hartree): -440.25768
Internal energy at 298.15 K (Hartree): -440.24824
Enthalpy at 298.15 K (Hartree): -440.247296
Free energy at 298.15 K (Hartree): -440.291717
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1858.0704642341
Atomization energy at 298.15 K (kcal/mol): -1869.921599208
Atomization enthalpy at 298.15 K (kcal/mol): -1881.183503231
Atomization free energy at 298.15 K (kcal/mol): -1722.9244784131