Molecule SMILES: CCC12OC3(C)C1CC23
Rotational constants A, B, C (GHz): 3.1157, 1.35276, 1.13666
Dipole moment mu (Debye): 1.4684
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1184.18
Zero-point vibrational energy (Hartree): 0.180846
Internal energy at 0 K (Hartree): -387.02
Internal energy at 298.15 K (Hartree): -387.011183
Enthalpy at 298.15 K (Hartree): -387.010239
Free energy at 298.15 K (Hartree): -387.053229
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1994.204149221
Atomization energy at 298.15 K (kcal/mol): -2007.336030064
Atomization enthalpy at 298.15 K (kcal/mol): -2019.190930092
Atomization free energy at 298.15 K (kcal/mol): -1852.429785833