Molecule SMILES: C1CCC(C1)(CO)C=O
Rotational constants A, B, C (GHz): 2.599, 1.2622, 1.08775
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1213.1266
Zero-point vibrational energy (Hartree): 0.183106
Internal energy at 0 K (Hartree): -424.253277
Internal energy at 298.15 K (Hartree): -424.244273
Enthalpy at 298.15 K (Hartree): -424.243329
Free energy at 298.15 K (Hartree): -424.287399
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2003.9117134511
Atomization energy at 298.15 K (kcal/mol): -2016.9256226021
Atomization enthalpy at 298.15 K (kcal/mol): -2028.78052263
Atomization free energy at 298.15 K (kcal/mol): -1862.441691928