Molecule SMILES: COC(=O)C1=NCCO1
Rotational constants A, B, C (GHz): 4.39773, 1.03822, 0.85341
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1325.2626
Zero-point vibrational energy (Hartree): 0.124139
Internal energy at 0 K (Hartree): -475.05876
Internal energy at 298.15 K (Hartree): -475.049943
Enthalpy at 298.15 K (Hartree): -475.048998
Free energy at 298.15 K (Hartree): -475.093992
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1597.2557610191
Atomization energy at 298.15 K (kcal/mol): -1605.942995615
Atomization enthalpy at 298.15 K (kcal/mol): -1614.832288109
Atomization free energy at 298.15 K (kcal/mol): -1489.345548325