Molecule SMILES: CN1CC2OC2(CO)C1
Rotational constants A, B, C (GHz): 2.87758, 1.22977, 1.03032
Dipole moment mu (Debye): 1.9864
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1237.4086
Zero-point vibrational energy (Hartree): 0.170125
Internal energy at 0 K (Hartree): -440.254093
Internal energy at 298.15 K (Hartree): -440.245012
Enthalpy at 298.15 K (Hartree): -440.244067
Free energy at 298.15 K (Hartree): -440.287977
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1855.8195894511
Atomization energy at 298.15 K (kcal/mol): -1867.896000156
Atomization enthalpy at 298.15 K (kcal/mol): -1879.15727667
Atomization free energy at 298.15 K (kcal/mol): -1720.577594753