Molecule SMILES: CC1=C(C)C(CO)OC1
Rotational constants A, B, C (GHz): 2.71993, 1.18465, 0.89382
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1352.9961
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -424.241034
Internal energy at 298.15 K (Hartree): -424.231083
Enthalpy at 298.15 K (Hartree): -424.230139
Free energy at 298.15 K (Hartree): -424.275996
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -1996.2291207641
Atomization energy at 298.15 K (kcal/mol): -2008.6487788921
Atomization enthalpy at 298.15 K (kcal/mol): -2020.5036789201
Atomization free energy at 298.15 K (kcal/mol): -1855.2862068011