Molecule SMILES: CC1(C)OC2(C)CCC12
Rotational constants A, B, C (GHz): 2.39239, 1.60801, 1.23875
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1152.3489
Zero-point vibrational energy (Hartree): 0.203887
Internal energy at 0 K (Hartree): -388.282841
Internal energy at 298.15 K (Hartree): -388.273362
Enthalpy at 298.15 K (Hartree): -388.272418
Free energy at 298.15 K (Hartree): -388.316346
Heat capacity at 298.15 K (cal/mol K): 37.314
Atomization energy at 0 K (kcal/mol): -2158.7966223761
Atomization energy at 298.15 K (kcal/mol): -2173.290197749
Atomization enthalpy at 298.15 K (kcal/mol): -2186.331089787
Atomization free energy at 298.15 K (kcal/mol): -2003.8244897