Molecule SMILES: CC1(O)CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.1781, 1.46065, 1.36423
Dipole moment mu (Debye): 3.4272
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1115.6673
Zero-point vibrational energy (Hartree): 0.179252
Internal energy at 0 K (Hartree): -424.233489
Internal energy at 298.15 K (Hartree): -424.223523
Enthalpy at 298.15 K (Hartree): -424.222579
Free energy at 298.15 K (Hartree): -424.267671
Heat capacity at 298.15 K (cal/mol K): 37.743
Atomization energy at 0 K (kcal/mol): -1991.4945653591
Atomization energy at 298.15 K (kcal/mol): -2003.904810852
Atomization enthalpy at 298.15 K (kcal/mol): -2015.75971088
Atomization free energy at 298.15 K (kcal/mol): -1850.062194376