Molecule SMILES: CC(CO)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.64983, 0.84464, 0.73317
Dipole moment mu (Debye): 4.1864
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1536.4241
Zero-point vibrational energy (Hartree): 0.169618
Internal energy at 0 K (Hartree): -440.306025
Internal energy at 298.15 K (Hartree): -440.296156
Enthalpy at 298.15 K (Hartree): -440.295212
Free energy at 298.15 K (Hartree): -440.341221
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -1888.4073868391
Atomization energy at 298.15 K (kcal/mol): -1899.989320452
Atomization enthalpy at 298.15 K (kcal/mol): -1911.251224475
Atomization free energy at 298.15 K (kcal/mol): -1753.9886839491