Molecule SMILES: COCC1(C)CC2CC12
Rotational constants A, B, C (GHz): 3.03794, 1.05926, 0.95417
Dipole moment mu (Debye): 0.8465
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1376.6308
Zero-point vibrational energy (Hartree): 0.204711
Internal energy at 0 K (Hartree): -388.252562
Internal energy at 298.15 K (Hartree): -388.242963
Enthalpy at 298.15 K (Hartree): -388.242019
Free energy at 298.15 K (Hartree): -388.286953
Heat capacity at 298.15 K (cal/mol K): 36.441
Atomization energy at 0 K (kcal/mol): -2139.7962773651
Atomization energy at 298.15 K (kcal/mol): -2154.214551658
Atomization enthalpy at 298.15 K (kcal/mol): -2167.255443696
Atomization free energy at 298.15 K (kcal/mol): -1985.380117663