Molecule SMILES: OC1CC2(C1)C1CCC21
Rotational constants A, B, C (GHz): 4.33768, 0.99756, 0.95819
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1309.506
Zero-point vibrational energy (Hartree): 0.183099
Internal energy at 0 K (Hartree): -387.04453
Internal energy at 298.15 K (Hartree): -387.036274
Enthalpy at 298.15 K (Hartree): -387.03533
Free energy at 298.15 K (Hartree): -387.077308
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -2009.5969449911
Atomization energy at 298.15 K (kcal/mol): -2023.0808583831
Atomization enthalpy at 298.15 K (kcal/mol): -2034.935758411
Atomization free energy at 298.15 K (kcal/mol): -1867.5395750441