Molecule SMILES: COCC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.82262, 0.86731, 0.6934
Dipole moment mu (Debye): 3.1661
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1636.3831
Zero-point vibrational energy (Hartree): 0.168618
Internal energy at 0 K (Hartree): -440.250478
Internal energy at 298.15 K (Hartree): -440.240299
Enthalpy at 298.15 K (Hartree): -440.239355
Free energy at 298.15 K (Hartree): -440.287777
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1853.5511444161
Atomization energy at 298.15 K (kcal/mol): -1864.938550239
Atomization enthalpy at 298.15 K (kcal/mol): -1876.200454262
Atomization free energy at 298.15 K (kcal/mol): -1720.452092953