Molecule SMILES: C1COCCO1
Rotational constants A, B, C (GHz): 5.07767, 4.68874, 2.73815
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 49.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 498.9247
Zero-point vibrational energy (Hartree): 0.122092
Internal energy at 0 K (Hartree): -307.560718
Internal energy at 298.15 K (Hartree): -307.555511
Enthalpy at 298.15 K (Hartree): -307.554567
Free energy at 298.15 K (Hartree): -307.589116
Heat capacity at 298.15 K (cal/mol K): 19.679
Atomization energy at 0 K (kcal/mol): -1281.554100592
Atomization energy at 298.15 K (kcal/mol): -1290.728909681
Atomization enthalpy at 298.15 K (kcal/mol): -1298.434720201
Atomization free energy at 298.15 K (kcal/mol): -1190.615496312