Molecule SMILES: CC1C2CC1C21CCO1
Rotational constants A, B, C (GHz): 4.00797, 1.22968, 1.08084
Dipole moment mu (Debye): 1.6359
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1194.702
Zero-point vibrational energy (Hartree): 0.183211
Internal energy at 0 K (Hartree): -387.025058
Internal energy at 298.15 K (Hartree): -387.01695
Enthalpy at 298.15 K (Hartree): -387.016006
Free energy at 298.15 K (Hartree): -387.057675
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1997.3780897431
Atomization energy at 298.15 K (kcal/mol): -2010.9548744671
Atomization enthalpy at 298.15 K (kcal/mol): -2022.809774495
Atomization free energy at 298.15 K (kcal/mol): -1855.2196908471