Molecule SMILES: COCC(=O)NC1CC1
Rotational constants A, B, C (GHz): 2.85409, 0.8488, 0.69653
Dipole moment mu (Debye): 3.3984
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1669.0082
Zero-point vibrational energy (Hartree): 0.169224
Internal energy at 0 K (Hartree): -440.288003
Internal energy at 298.15 K (Hartree): -440.277738
Enthalpy at 298.15 K (Hartree): -440.276794
Free energy at 298.15 K (Hartree): -440.32745
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1877.0984196411
Atomization energy at 298.15 K (kcal/mol): -1888.4318596901
Atomization enthalpy at 298.15 K (kcal/mol): -1899.693763713
Atomization free energy at 298.15 K (kcal/mol): -1745.3472575101