Molecule SMILES: CC1(C)C2C3CC1OC23
Rotational constants A, B, C (GHz): 2.67294, 1.8466, 1.60921
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 962.3455
Zero-point vibrational energy (Hartree): 0.184324
Internal energy at 0 K (Hartree): -387.096014
Internal energy at 298.15 K (Hartree): -387.088439
Enthalpy at 298.15 K (Hartree): -387.087495
Free energy at 298.15 K (Hartree): -387.127323
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -2041.9036183471
Atomization energy at 298.15 K (kcal/mol): -2055.8148653681
Atomization enthalpy at 298.15 K (kcal/mol): -2067.669765396
Atomization free energy at 298.15 K (kcal/mol): -1898.9244376791