Molecule SMILES: CCC(=O)CC1CC1C
Rotational constants A, B, C (GHz): 3.49348, 0.75043, 0.72217
Dipole moment mu (Debye): 2.5508
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1728.7111
Zero-point vibrational energy (Hartree): 0.20324
Internal energy at 0 K (Hartree): -388.307294
Internal energy at 298.15 K (Hartree): -388.296473
Enthalpy at 298.15 K (Hartree): -388.295529
Free energy at 298.15 K (Hartree): -388.345383
Heat capacity at 298.15 K (cal/mol K): 38.467
Atomization energy at 0 K (kcal/mol): -2174.1410999531
Atomization energy at 298.15 K (kcal/mol): -2187.792558248
Atomization enthalpy at 298.15 K (kcal/mol): -2200.833450286
Atomization free energy at 298.15 K (kcal/mol): -2022.045468533