Molecule SMILES: COC1CC(C)C1=NO
Rotational constants A, B, C (GHz): 2.2945, 1.32108, 0.907
Dipole moment mu (Debye): 0.8903
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1329.6883
Zero-point vibrational energy (Hartree): 0.168462
Internal energy at 0 K (Hartree): -440.221718
Internal energy at 298.15 K (Hartree): -440.21173
Enthalpy at 298.15 K (Hartree): -440.210786
Free energy at 298.15 K (Hartree): -440.256763
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1835.5039855761
Atomization energy at 298.15 K (kcal/mol): -1847.0112456181
Atomization enthalpy at 298.15 K (kcal/mol): -1858.273149641
Atomization free energy at 298.15 K (kcal/mol): -1700.9905288271