Molecule SMILES: CNCC(=O)OC1CC1
Rotational constants A, B, C (GHz): 4.37965, 0.74781, 0.73269
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1651.0767
Zero-point vibrational energy (Hartree): 0.169477
Internal energy at 0 K (Hartree): -440.287966
Internal energy at 298.15 K (Hartree): -440.277992
Enthalpy at 298.15 K (Hartree): -440.277048
Free energy at 298.15 K (Hartree): -440.324653
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1877.075201808
Atomization energy at 298.15 K (kcal/mol): -1888.591246976
Atomization enthalpy at 298.15 K (kcal/mol): -1899.853150999
Atomization free energy at 298.15 K (kcal/mol): -1743.592114837