Molecule SMILES: CCC12CC3(C)OC1C23
Rotational constants A, B, C (GHz): 3.89335, 1.1321, 1.07829
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1246.1013
Zero-point vibrational energy (Hartree): 0.181147
Internal energy at 0 K (Hartree): -387.03898
Internal energy at 298.15 K (Hartree): -387.030209
Enthalpy at 298.15 K (Hartree): -387.029265
Free energy at 298.15 K (Hartree): -387.07218
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -2006.114270041
Atomization energy at 298.15 K (kcal/mol): -2019.2750162981
Atomization enthalpy at 298.15 K (kcal/mol): -2031.129916326
Atomization free energy at 298.15 K (kcal/mol): -1864.3217088921