Molecule SMILES: CC(O)(CC=O)C1CC1
Rotational constants A, B, C (GHz): 3.2367, 0.92873, 0.87347
Dipole moment mu (Debye): 3.5675
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1415.3658
Zero-point vibrational energy (Hartree): 0.179056
Internal energy at 0 K (Hartree): -424.220464
Internal energy at 298.15 K (Hartree): -424.210126
Enthalpy at 298.15 K (Hartree): -424.209182
Free energy at 298.15 K (Hartree): -424.256447
Heat capacity at 298.15 K (cal/mol K): 37.755
Atomization energy at 0 K (kcal/mol): -1983.321260634
Atomization energy at 298.15 K (kcal/mol): -1995.4980727791
Atomization enthalpy at 298.15 K (kcal/mol): -2007.352972807
Atomization free energy at 298.15 K (kcal/mol): -1843.0190333601