Molecule SMILES: CC1COC1C(C)=NO
Rotational constants A, B, C (GHz): 2.91821, 1.05298, 0.97143
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1316.3081
Zero-point vibrational energy (Hartree): 0.168763
Internal energy at 0 K (Hartree): -440.229562
Internal energy at 298.15 K (Hartree): -440.219645
Enthalpy at 298.15 K (Hartree): -440.218701
Free energy at 298.15 K (Hartree): -440.265141
Heat capacity at 298.15 K (cal/mol K): 35.713
Atomization energy at 0 K (kcal/mol): -1840.4261661721
Atomization energy at 298.15 K (kcal/mol): -1851.9779793531
Atomization enthalpy at 298.15 K (kcal/mol): -1863.239883376
Atomization free energy at 298.15 K (kcal/mol): -1706.2477992291