Molecule SMILES: C1CC1C12CCC1O2
Rotational constants A, B, C (GHz): 5.09076, 1.52056, 1.38366
Dipole moment mu (Debye): 1.7322
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 952.2702
Zero-point vibrational energy (Hartree): 0.154131
Internal energy at 0 K (Hartree): -347.755505
Internal energy at 298.15 K (Hartree): -347.748312
Enthalpy at 298.15 K (Hartree): -347.747368
Free energy at 298.15 K (Hartree): -347.787036
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1732.4218271281
Atomization energy at 298.15 K (kcal/mol): -1743.9064968461
Atomization enthalpy at 298.15 K (kcal/mol): -1753.983036368
Atomization free energy at 298.15 K (kcal/mol): -1612.0800336351