Molecule SMILES: COC1CCC(O1)=NC
Rotational constants A, B, C (GHz): 2.60837, 1.23377, 0.93504
Dipole moment mu (Debye): 2.258
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1318.81
Zero-point vibrational energy (Hartree): 0.170321
Internal energy at 0 K (Hartree): -440.305685
Internal energy at 298.15 K (Hartree): -440.296088
Enthalpy at 298.15 K (Hartree): -440.295143
Free energy at 298.15 K (Hartree): -440.341209
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1888.1940337791
Atomization energy at 298.15 K (kcal/mol): -1899.94664984
Atomization enthalpy at 298.15 K (kcal/mol): -1911.207926354
Atomization free energy at 298.15 K (kcal/mol): -1753.981153841