Molecule SMILES: COC(CN1CC1)C=O
Rotational constants A, B, C (GHz): 2.31681, 1.09883, 0.7887
Dipole moment mu (Debye): 2.3273
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1459.2364
Zero-point vibrational energy (Hartree): 0.167766
Internal energy at 0 K (Hartree): -440.241251
Internal energy at 298.15 K (Hartree): -440.231124
Enthalpy at 298.15 K (Hartree): -440.23018
Free energy at 298.15 K (Hartree): -440.277745
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1847.761118873
Atomization energy at 298.15 K (kcal/mol): -1859.1811551641
Atomization enthalpy at 298.15 K (kcal/mol): -1870.443059187
Atomization free energy at 298.15 K (kcal/mol): -1714.156922665