Molecule SMILES: C1CC2(CCC1=O)CC2
Rotational constants A, B, C (GHz): 3.48989, 1.17971, 1.01575
Dipole moment mu (Debye): 2.9749
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1227.1346
Zero-point vibrational energy (Hartree): 0.184182
Internal energy at 0 K (Hartree): -387.12154
Internal energy at 298.15 K (Hartree): -387.113354
Enthalpy at 298.15 K (Hartree): -387.11241
Free energy at 298.15 K (Hartree): -387.154247
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -2057.921413081
Atomization energy at 298.15 K (kcal/mol): -2071.4492521031
Atomization enthalpy at 298.15 K (kcal/mol): -2083.304152131
Atomization free energy at 298.15 K (kcal/mol): -1915.819489995