Molecule SMILES: COCCC1(C)CC1O
Rotational constants A, B, C (GHz): 2.92203, 0.7775, 0.69409
Dipole moment mu (Debye): 2.1083
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1734.9515
Zero-point vibrational energy (Hartree): 0.202853
Internal energy at 0 K (Hartree): -425.398877
Internal energy at 298.15 K (Hartree): -425.387906
Enthalpy at 298.15 K (Hartree): -425.386962
Free energy at 298.15 K (Hartree): -425.435498
Heat capacity at 298.15 K (cal/mol K): 39.471
Atomization energy at 0 K (kcal/mol): -2094.9344039371
Atomization energy at 298.15 K (kcal/mol): -2108.491108373
Atomization enthalpy at 298.15 K (kcal/mol): -2121.532000411
Atomization free energy at 298.15 K (kcal/mol): -1941.661565633