Molecule SMILES: CC1C(CC1(C)O)=NO
Rotational constants A, B, C (GHz): 2.54162, 1.15678, 0.97535
Dipole moment mu (Debye): 1.6329
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1295.0422
Zero-point vibrational energy (Hartree): 0.167435
Internal energy at 0 K (Hartree): -440.240031
Internal energy at 298.15 K (Hartree): -440.229957
Enthalpy at 298.15 K (Hartree): -440.229013
Free energy at 298.15 K (Hartree): -440.274583
Heat capacity at 298.15 K (cal/mol K): 37.885
Atomization energy at 0 K (kcal/mol): -1846.9955578931
Atomization energy at 298.15 K (kcal/mol): -1858.4488521611
Atomization enthalpy at 298.15 K (kcal/mol): -1869.7107561841
Atomization free energy at 298.15 K (kcal/mol): -1712.1727392071