Molecule SMILES: CC1CC(CCO1)=NO
Rotational constants A, B, C (GHz): 3.23094, 1.08539, 0.86708
Dipole moment mu (Debye): 0.37
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1350.4379
Zero-point vibrational energy (Hartree): 0.171073
Internal energy at 0 K (Hartree): -440.263135
Internal energy at 298.15 K (Hartree): -440.254265
Enthalpy at 298.15 K (Hartree): -440.253321
Free energy at 298.15 K (Hartree): -440.296547
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1861.4935258291
Atomization energy at 298.15 K (kcal/mol): -1873.702340933
Atomization enthalpy at 298.15 K (kcal/mol): -1884.9642449561
Atomization free energy at 298.15 K (kcal/mol): -1725.9553468831