Molecule SMILES: CC1COCC1(C)O
Rotational constants A, B, C (GHz): 2.37368, 2.18131, 1.53191
Dipole moment mu (Debye): 2.0294
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 937.2853
Zero-point vibrational energy (Hartree): 0.176382
Internal energy at 0 K (Hartree): -386.147213
Internal energy at 298.15 K (Hartree): -386.138581
Enthalpy at 298.15 K (Hartree): -386.137636
Free energy at 298.15 K (Hartree): -386.180827
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1841.2036498231
Atomization energy at 298.15 K (kcal/mol): -1853.561812069
Atomization enthalpy at 298.15 K (kcal/mol): -1864.823716092
Atomization free energy at 298.15 K (kcal/mol): -1708.541972133