Molecule SMILES: CC1CC1C(CO)=NO
Rotational constants A, B, C (GHz): 2.52098, 1.13933, 0.96858
Dipole moment mu (Debye): 1.1346
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1309.0784
Zero-point vibrational energy (Hartree): 0.169587
Internal energy at 0 K (Hartree): -440.224455
Internal energy at 298.15 K (Hartree): -440.214663
Enthalpy at 298.15 K (Hartree): -440.213718
Free energy at 298.15 K (Hartree): -440.259181
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -1837.2214777091
Atomization energy at 298.15 K (kcal/mol): -1848.851729515
Atomization enthalpy at 298.15 K (kcal/mol): -1860.113006029
Atomization free energy at 298.15 K (kcal/mol): -1702.5078455891