Molecule SMILES: COC1CCC(C1)=NO
Rotational constants A, B, C (GHz): 4.30811, 0.84776, 0.73503
Dipole moment mu (Debye): 0.8032
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1535.0503
Zero-point vibrational energy (Hartree): 0.169977
Internal energy at 0 K (Hartree): -440.252208
Internal energy at 298.15 K (Hartree): -440.242805
Enthalpy at 298.15 K (Hartree): -440.24186
Free energy at 298.15 K (Hartree): -440.286869
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1854.6367349861
Atomization energy at 298.15 K (kcal/mol): -1866.5110877931
Atomization enthalpy at 298.15 K (kcal/mol): -1877.772364307
Atomization free energy at 298.15 K (kcal/mol): -1719.8823147811