Molecule SMILES: COC(=O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.08718, 1.13958, 0.9359
Dipole moment mu (Debye): 1.964
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1274.8741
Zero-point vibrational energy (Hartree): 0.133876
Internal energy at 0 K (Hartree): -459.003765
Internal energy at 298.15 K (Hartree): -458.994527
Enthalpy at 298.15 K (Hartree): -458.993582
Free energy at 298.15 K (Hartree): -459.039362
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1711.3500749081
Atomization energy at 298.15 K (kcal/mol): -1720.662308468
Atomization enthalpy at 298.15 K (kcal/mol): -1730.144596967
Atomization free energy at 298.15 K (kcal/mol): -1597.291529032