Molecule SMILES: CC1CC11CC(C1)=NO
Rotational constants A, B, C (GHz): 4.36178, 0.84588, 0.79979
Dipole moment mu (Debye): 0.9826
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1492.197
Zero-point vibrational energy (Hartree): 0.168902
Internal energy at 0 K (Hartree): -403.086187
Internal energy at 298.15 K (Hartree): -403.076885
Enthalpy at 298.15 K (Hartree): -403.075941
Free energy at 298.15 K (Hartree): -403.120577
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1887.1329160601
Atomization energy at 298.15 K (kcal/mol): -1899.0712747851
Atomization enthalpy at 298.15 K (kcal/mol): -1910.333178808
Atomization free energy at 298.15 K (kcal/mol): -1752.4644645881