Molecule SMILES: CN=COC1(C)CC1O
Rotational constants A, B, C (GHz): 2.78972, 1.00608, 0.84897
Dipole moment mu (Debye): 2.1589
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1448.2361
Zero-point vibrational energy (Hartree): 0.167262
Internal energy at 0 K (Hartree): -440.258906
Internal energy at 298.15 K (Hartree): -440.248611
Enthalpy at 298.15 K (Hartree): -440.247667
Free energy at 298.15 K (Hartree): -440.294313
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -1858.8397902681
Atomization energy at 298.15 K (kcal/mol): -1870.154405047
Atomization enthalpy at 298.15 K (kcal/mol): -1881.41630907
Atomization free energy at 298.15 K (kcal/mol): -1724.553491777