Molecule SMILES: CC12CC1CCC2O
Rotational constants A, B, C (GHz): 2.49224, 2.38135, 1.55726
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 907.2217
Zero-point vibrational energy (Hartree): 0.178121
Internal energy at 0 K (Hartree): -349.012328
Internal energy at 298.15 K (Hartree): -349.004433
Enthalpy at 298.15 K (Hartree): -349.003489
Free energy at 298.15 K (Hartree): -349.043912
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1893.2379511211
Atomization energy at 298.15 K (kcal/mol): -1906.0592150091
Atomization enthalpy at 298.15 K (kcal/mol): -1917.321746541
Atomization free energy at 298.15 K (kcal/mol): -1759.558453833