Molecule SMILES: COCC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.21873, 1.08615, 0.99134
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1406.779
Zero-point vibrational energy (Hartree): 0.202485
Internal energy at 0 K (Hartree): -425.39997
Internal energy at 298.15 K (Hartree): -425.388777
Enthalpy at 298.15 K (Hartree): -425.387833
Free energy at 298.15 K (Hartree): -425.436264
Heat capacity at 298.15 K (cal/mol K): 40.163
Atomization energy at 0 K (kcal/mol): -2095.6202712741
Atomization energy at 298.15 K (kcal/mol): -2109.0376687121
Atomization enthalpy at 298.15 K (kcal/mol): -2122.07856075
Atomization free energy at 298.15 K (kcal/mol): -1942.142237527