Molecule SMILES: COC1CC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.31138, 1.06281, 0.92927
Dipole moment mu (Debye): 2.1154
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1297.577
Zero-point vibrational energy (Hartree): 0.145921
Internal energy at 0 K (Hartree): -439.04978
Internal energy at 298.15 K (Hartree): -439.041005
Enthalpy at 298.15 K (Hartree): -439.040061
Free energy at 298.15 K (Hartree): -439.083624
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1727.9539630481
Atomization energy at 298.15 K (kcal/mol): -1738.445286019
Atomization enthalpy at 298.15 K (kcal/mol): -1748.521198032
Atomization free energy at 298.15 K (kcal/mol): -1606.0578297621