Molecule SMILES: CCC(=O)CC1OC1C
Rotational constants A, B, C (GHz): 4.25848, 0.70996, 0.66383
Dipole moment mu (Debye): 3.2054
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1780.2154
Zero-point vibrational energy (Hartree): 0.178954
Internal energy at 0 K (Hartree): -424.235366
Internal energy at 298.15 K (Hartree): -424.224778
Enthalpy at 298.15 K (Hartree): -424.223834
Free energy at 298.15 K (Hartree): -424.272902
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -1992.6723997521
Atomization energy at 298.15 K (kcal/mol): -2004.6923346471
Atomization enthalpy at 298.15 K (kcal/mol): -2016.547234675
Atomization free energy at 298.15 K (kcal/mol): -1853.344693955