Molecule SMILES: COCCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.14129, 0.57754, 0.54909
Dipole moment mu (Debye): 2.9031
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1998.2148
Zero-point vibrational energy (Hartree): 0.180035
Internal energy at 0 K (Hartree): -424.224964
Internal energy at 298.15 K (Hartree): -424.214948
Enthalpy at 298.15 K (Hartree): -424.214003
Free energy at 298.15 K (Hartree): -424.261328
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -1986.1450511341
Atomization energy at 298.15 K (kcal/mol): -1998.523921177
Atomization enthalpy at 298.15 K (kcal/mol): -2010.378193696
Atomization free energy at 298.15 K (kcal/mol): -1846.081904789