Molecule SMILES: CC(CC1CC1O)=NO
Rotational constants A, B, C (GHz): 4.04587, 0.74658, 0.69711
Dipole moment mu (Debye): 2.0024
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1636.2947
Zero-point vibrational energy (Hartree): 0.168186
Internal energy at 0 K (Hartree): -440.227323
Internal energy at 298.15 K (Hartree): -440.217047
Enthalpy at 298.15 K (Hartree): -440.216103
Free energy at 298.15 K (Hartree): -440.263567
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -1839.0211735211
Atomization energy at 298.15 K (kcal/mol): -1850.347710971
Atomization enthalpy at 298.15 K (kcal/mol): -1861.609614994
Atomization free energy at 298.15 K (kcal/mol): -1705.2601000631