Molecule SMILES: CN=COC1CCC1O
Rotational constants A, B, C (GHz): 3.58997, 0.89438, 0.78123
Dipole moment mu (Debye): 2.1431
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1523.6855
Zero-point vibrational energy (Hartree): 0.169315
Internal energy at 0 K (Hartree): -440.265319
Internal energy at 298.15 K (Hartree): -440.255671
Enthalpy at 298.15 K (Hartree): -440.254726
Free energy at 298.15 K (Hartree): -440.300759
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1862.864005485
Atomization energy at 298.15 K (kcal/mol): -1874.584618587
Atomization enthalpy at 298.15 K (kcal/mol): -1885.845895101
Atomization free energy at 298.15 K (kcal/mol): -1728.598414791