Molecule SMILES: COC1CC1COC=N
Rotational constants A, B, C (GHz): 4.50771, 0.65579, 0.61938
Dipole moment mu (Debye): 3.5283
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1833.4912
Zero-point vibrational energy (Hartree): 0.168827
Internal energy at 0 K (Hartree): -440.248675
Internal energy at 298.15 K (Hartree): -440.238397
Enthalpy at 298.15 K (Hartree): -440.237453
Free energy at 298.15 K (Hartree): -440.286751
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1852.4197456891
Atomization energy at 298.15 K (kcal/mol): -1863.7450281211
Atomization enthalpy at 298.15 K (kcal/mol): -1875.006932144
Atomization free energy at 298.15 K (kcal/mol): -1719.8082687191