Molecule SMILES: C1CC(C1)OC2CCC2
Rotational constants A, B, C (GHz): 4.6743, 0.83191, 0.74472
Dipole moment mu (Debye): 0.9036
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1602.2565
Zero-point vibrational energy (Hartree): 0.206343
Internal energy at 0 K (Hartree): -388.265068
Internal energy at 298.15 K (Hartree): -388.256094
Enthalpy at 298.15 K (Hartree): -388.25515
Free energy at 298.15 K (Hartree): -388.299885
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -2147.643904919
Atomization energy at 298.15 K (kcal/mol): -2162.4543723371
Atomization enthalpy at 298.15 K (kcal/mol): -2175.495264375
Atomization free energy at 298.15 K (kcal/mol): -1993.4950640511