Molecule SMILES: CC1(CO1)C1CCC1=O
Rotational constants A, B, C (GHz): 2.78171, 1.22054, 1.08753
Dipole moment mu (Debye): 1.3326
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1197.173
Zero-point vibrational energy (Hartree): 0.157099
Internal energy at 0 K (Hartree): -423.016447
Internal energy at 298.15 K (Hartree): -423.007457
Enthalpy at 298.15 K (Hartree): -423.006513
Free energy at 298.15 K (Hartree): -423.050969
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1855.6413768951
Atomization energy at 298.15 K (kcal/mol): -1866.886965684
Atomization enthalpy at 298.15 K (kcal/mol): -1877.555873702
Atomization free energy at 298.15 K (kcal/mol): -1727.793320744