Molecule SMILES: CCC12CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.16633, 1.48056, 1.13314
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1195.7078
Zero-point vibrational energy (Hartree): 0.181029
Internal energy at 0 K (Hartree): -424.194038
Internal energy at 298.15 K (Hartree): -424.184449
Enthalpy at 298.15 K (Hartree): -424.183504
Free energy at 298.15 K (Hartree): -424.228144
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1966.7387078
Atomization energy at 298.15 K (kcal/mol): -1979.3855241861
Atomization enthalpy at 298.15 K (kcal/mol): -1991.2397967051
Atomization free energy at 298.15 K (kcal/mol): -1825.2586461331