Molecule SMILES: OC12CC1CCOC2=O
Rotational constants A, B, C (GHz): 2.28404, 1.93879, 1.26529
Dipole moment mu (Debye): 3.514
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1001.4531
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -458.987097
Internal energy at 298.15 K (Hartree): -458.979339
Enthalpy at 298.15 K (Hartree): -458.978395
Free energy at 298.15 K (Hartree): -459.01926
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1700.8907548961
Atomization energy at 298.15 K (kcal/mol): -1711.131701776
Atomization enthalpy at 298.15 K (kcal/mol): -1720.614617784
Atomization free energy at 298.15 K (kcal/mol): -1584.677343114