Molecule SMILES: COCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.76024, 0.93204, 0.8785
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1386.3971
Zero-point vibrational energy (Hartree): 0.174489
Internal energy at 0 K (Hartree): -386.112513
Internal energy at 298.15 K (Hartree): -386.102958
Enthalpy at 298.15 K (Hartree): -386.102014
Free energy at 298.15 K (Hartree): -386.147578
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1819.429087523
Atomization energy at 298.15 K (kcal/mol): -1831.208058962
Atomization enthalpy at 298.15 K (kcal/mol): -1842.470590494
Atomization free energy at 298.15 K (kcal/mol): -1687.677925392