Molecule SMILES: COCCC1CC1OC
Rotational constants A, B, C (GHz): 4.17518, 0.60644, 0.57153
Dipole moment mu (Debye): 1.8367
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 2040.0707
Zero-point vibrational energy (Hartree): 0.203216
Internal energy at 0 K (Hartree): -425.387148
Internal energy at 298.15 K (Hartree): -425.376268
Enthalpy at 298.15 K (Hartree): -425.375324
Free energy at 298.15 K (Hartree): -425.424335
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -2087.5743508761
Atomization energy at 298.15 K (kcal/mol): -2101.1881586311
Atomization enthalpy at 298.15 K (kcal/mol): -2114.229050669
Atomization free energy at 298.15 K (kcal/mol): -1934.656682666