Molecule SMILES: CC(O)CN1CC1C=O
Rotational constants A, B, C (GHz): 2.84205, 0.95313, 0.85857
Dipole moment mu (Debye): 3.4952
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1430.1279
Zero-point vibrational energy (Hartree): 0.168372
Internal energy at 0 K (Hartree): -440.252533
Internal energy at 298.15 K (Hartree): -440.242629
Enthalpy at 298.15 K (Hartree): -440.241685
Free energy at 298.15 K (Hartree): -440.287743
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -1854.8406754111
Atomization energy at 298.15 K (kcal/mol): -1866.4006462091
Atomization enthalpy at 298.15 K (kcal/mol): -1877.662550232
Atomization free energy at 298.15 K (kcal/mol): -1720.430757647