Molecule SMILES: COCC1C(CO)N1C
Rotational constants A, B, C (GHz): 2.33877, 1.00365, 0.82992
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1499.2638
Zero-point vibrational energy (Hartree): 0.191741
Internal energy at 0 K (Hartree): -441.422797
Internal energy at 298.15 K (Hartree): -441.411871
Enthalpy at 298.15 K (Hartree): -441.410927
Free energy at 298.15 K (Hartree): -441.460014
Heat capacity at 298.15 K (cal/mol K): 38.11
Atomization energy at 0 K (kcal/mol): -1961.3402478731
Atomization energy at 298.15 K (kcal/mol): -1974.0360099611
Atomization enthalpy at 298.15 K (kcal/mol): -1986.483905994
Atomization free energy at 298.15 K (kcal/mol): -1814.8187789001