Molecule SMILES: COC1CNC1(C)C=O
Rotational constants A, B, C (GHz): 2.79195, 1.13135, 1.04237
Dipole moment mu (Debye): 2.543
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1265.1915
Zero-point vibrational energy (Hartree): 0.168488
Internal energy at 0 K (Hartree): -440.260752
Internal energy at 298.15 K (Hartree): -440.250821
Enthalpy at 298.15 K (Hartree): -440.249877
Free energy at 298.15 K (Hartree): -440.295938
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1859.9981718821
Atomization energy at 298.15 K (kcal/mol): -1871.541199937
Atomization enthalpy at 298.15 K (kcal/mol): -1882.80310396
Atomization free energy at 298.15 K (kcal/mol): -1725.573193902