Molecule SMILES: COCCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.05627, 0.60334, 0.57934
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1970.415
Zero-point vibrational energy (Hartree): 0.180317
Internal energy at 0 K (Hartree): -424.225536
Internal energy at 298.15 K (Hartree): -424.215248
Enthalpy at 298.15 K (Hartree): -424.214304
Free energy at 298.15 K (Hartree): -424.262271
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1986.503986282
Atomization energy at 298.15 K (kcal/mol): -1998.7121738771
Atomization enthalpy at 298.15 K (kcal/mol): -2010.567073905
Atomization free energy at 298.15 K (kcal/mol): -1846.673645776