Molecule SMILES: CCC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.67804, 1.12418, 0.83438
Dipole moment mu (Debye): 4.5934
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1406.8597
Zero-point vibrational energy (Hartree): 0.183245
Internal energy at 0 K (Hartree): -424.281643
Internal energy at 298.15 K (Hartree): -424.272536
Enthalpy at 298.15 K (Hartree): -424.271592
Free energy at 298.15 K (Hartree): -424.315979
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -2021.711633745
Atomization energy at 298.15 K (kcal/mol): -2034.6609094691
Atomization enthalpy at 298.15 K (kcal/mol): -2046.515809497
Atomization free energy at 298.15 K (kcal/mol): -1880.3758991481