Molecule SMILES: CC(C)(C)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.22797, 1.36491, 1.15109
Dipole moment mu (Debye): 0.9754
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1271.6983
Zero-point vibrational energy (Hartree): 0.225602
Internal energy at 0 K (Hartree): -389.470328
Internal energy at 298.15 K (Hartree): -389.459358
Enthalpy at 298.15 K (Hartree): -389.458413
Free energy at 298.15 K (Hartree): -389.505937
Heat capacity at 298.15 K (cal/mol K): 41.943
Atomization energy at 0 K (kcal/mol): -2276.103782345
Atomization energy at 298.15 K (kcal/mol): -2291.438847287
Atomization enthalpy at 298.15 K (kcal/mol): -2305.665103826
Atomization free energy at 298.15 K (kcal/mol): -2109.0809668331