Molecule SMILES: OC1C2C3CC1CCC23
Rotational constants A, B, C (GHz): 2.639, 1.72217, 1.52919
Dipole moment mu (Debye): 1.6879
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 986.3349
Zero-point vibrational energy (Hartree): 0.186866
Internal energy at 0 K (Hartree): -387.109133
Internal energy at 298.15 K (Hartree): -387.101823
Enthalpy at 298.15 K (Hartree): -387.100879
Free energy at 298.15 K (Hartree): -387.140509
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -2050.135908918
Atomization energy at 298.15 K (kcal/mol): -2064.2134458241
Atomization enthalpy at 298.15 K (kcal/mol): -2076.068345852
Atomization free energy at 298.15 K (kcal/mol): -1907.198771353