Molecule SMILES: CC1CCC2(C)OC2C1
Rotational constants A, B, C (GHz): 3.2962, 1.18571, 1.01306
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1294.4145
Zero-point vibrational energy (Hartree): 0.206349
Internal energy at 0 K (Hartree): -388.310394
Internal energy at 298.15 K (Hartree): -388.3014
Enthalpy at 298.15 K (Hartree): -388.300455
Free energy at 298.15 K (Hartree): -388.343497
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -2176.086377853
Atomization energy at 298.15 K (kcal/mol): -2190.8842950911
Atomization enthalpy at 298.15 K (kcal/mol): -2203.92455962
Atomization free energy at 298.15 K (kcal/mol): -2020.8619865591