Molecule SMILES: COCC1(C)CC1O
Rotational constants A, B, C (GHz): 2.82873, 1.57781, 1.20911
Dipole moment mu (Debye): 2.7805
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1088.7799
Zero-point vibrational energy (Hartree): 0.175082
Internal energy at 0 K (Hartree): -386.113658
Internal energy at 298.15 K (Hartree): -386.104378
Enthalpy at 298.15 K (Hartree): -386.103433
Free energy at 298.15 K (Hartree): -386.14723
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1820.147585328
Atomization energy at 298.15 K (kcal/mol): -1832.0991217421
Atomization enthalpy at 298.15 K (kcal/mol): -1843.361025765
Atomization free energy at 298.15 K (kcal/mol): -1687.45955226