Molecule SMILES: CC1OC1(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.6385, 1.22174, 1.13209
Dipole moment mu (Debye): 1.7435
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1265.8056
Zero-point vibrational energy (Hartree): 0.202887
Internal energy at 0 K (Hartree): -388.275702
Internal energy at 298.15 K (Hartree): -388.265408
Enthalpy at 298.15 K (Hartree): -388.264464
Free energy at 298.15 K (Hartree): -388.310477
Heat capacity at 298.15 K (cal/mol K): 38.91
Atomization energy at 0 K (kcal/mol): -2154.3168356251
Atomization energy at 298.15 K (kcal/mol): -2168.298991163
Atomization enthalpy at 298.15 K (kcal/mol): -2181.339883201
Atomization free energy at 298.15 K (kcal/mol): -2000.141639379