Molecule SMILES: CC1CCC(C1)=NO
Rotational constants A, B, C (GHz): 5.30105, 1.19361, 1.01654
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1165.7622
Zero-point vibrational energy (Hartree): 0.165536
Internal energy at 0 K (Hartree): -365.049555
Internal energy at 298.15 K (Hartree): -365.041332
Enthalpy at 298.15 K (Hartree): -365.040388
Free energy at 298.15 K (Hartree): -365.082059
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1767.9940573201
Atomization energy at 298.15 K (kcal/mol): -1779.7203180031
Atomization enthalpy at 298.15 K (kcal/mol): -1790.38985353
Atomization free energy at 298.15 K (kcal/mol): -1641.2692422791