Molecule SMILES: CC1(CCCC1=O)C
Rotational constants A, B, C (GHz): 2.52106, 2.1515, 1.59417
Dipole moment mu (Debye): 2.6382
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 924.1392
Zero-point vibrational energy (Hartree): 0.176693
Internal energy at 0 K (Hartree): -349.053015
Internal energy at 298.15 K (Hartree): -349.044582
Enthalpy at 298.15 K (Hartree): -349.043638
Free energy at 298.15 K (Hartree): -349.085509
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1918.7694098041
Atomization energy at 298.15 K (kcal/mol): -1931.2530738501
Atomization enthalpy at 298.15 K (kcal/mol): -1942.515605382
Atomization free energy at 298.15 K (kcal/mol): -1785.6609457061