Molecule SMILES: CC1(CCC1=O)C
Rotational constants A, B, C (GHz): 3.24496, 2.59114, 2.1458
Dipole moment mu (Debye): 2.6086
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 729.1336
Zero-point vibrational energy (Hartree): 0.146469
Internal energy at 0 K (Hartree): -309.738513
Internal energy at 298.15 K (Hartree): -309.730687
Enthalpy at 298.15 K (Hartree): -309.729743
Free energy at 298.15 K (Hartree): -309.770655
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1625.607245148
Atomization energy at 298.15 K (kcal/mol): -1635.805521416
Atomization enthalpy at 298.15 K (kcal/mol): -1645.289692442
Atomization free energy at 298.15 K (kcal/mol): -1514.775978059