Molecule SMILES: OC1CC2CCC12O
Rotational constants A, B, C (GHz): 2.72947, 2.07752, 1.7103
Dipole moment mu (Debye): 1.4285
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 858.7537
Zero-point vibrational energy (Hartree): 0.153378
Internal energy at 0 K (Hartree): -384.908843
Internal energy at 298.15 K (Hartree): -384.901003
Enthalpy at 298.15 K (Hartree): -384.900059
Free energy at 298.15 K (Hartree): -384.940679
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1691.966949407
Atomization energy at 298.15 K (kcal/mol): -1703.0449932931
Atomization enthalpy at 298.15 K (kcal/mol): -1713.121532815
Atomization free energy at 298.15 K (kcal/mol): -1571.560522487