Molecule SMILES: CC(C)OC1CC2CC12
Rotational constants A, B, C (GHz): 3.61275, 0.96637, 0.85222
Dipole moment mu (Debye): 1.0137
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1466.7725
Zero-point vibrational energy (Hartree): 0.204573
Internal energy at 0 K (Hartree): -388.262035
Internal energy at 298.15 K (Hartree): -388.252472
Enthalpy at 298.15 K (Hartree): -388.251527
Free energy at 298.15 K (Hartree): -388.296987
Heat capacity at 298.15 K (cal/mol K): 36.329
Atomization energy at 0 K (kcal/mol): -2145.7406701221
Atomization energy at 298.15 K (kcal/mol): -2160.181534739
Atomization enthalpy at 298.15 K (kcal/mol): -2173.221799268
Atomization free energy at 298.15 K (kcal/mol): -1991.676542969