Molecule SMILES: COCC1(C)CO1
Rotational constants A, B, C (GHz): 5.37458, 1.61439, 1.4336
Dipole moment mu (Debye): 2.4027
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 903.0089
Zero-point vibrational energy (Hartree): 0.146021
Internal energy at 0 K (Hartree): -346.823548
Internal energy at 298.15 K (Hartree): -346.815393
Enthalpy at 298.15 K (Hartree): -346.814449
Free energy at 298.15 K (Hartree): -346.856022
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1542.2916202001
Atomization energy at 298.15 K (kcal/mol): -1552.282818498
Atomization enthalpy at 298.15 K (kcal/mol): -1561.766989524
Atomization free energy at 298.15 K (kcal/mol): -1431.412662427