Molecule SMILES: CCCC1(O)CC1(C)O
Rotational constants A, B, C (GHz): 3.02309, 0.91244, 0.80633
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1551.9364
Zero-point vibrational energy (Hartree): 0.202252
Internal energy at 0 K (Hartree): -425.419348
Internal energy at 298.15 K (Hartree): -425.40844
Enthalpy at 298.15 K (Hartree): -425.407496
Free energy at 298.15 K (Hartree): -425.454969
Heat capacity at 298.15 K (cal/mol K): 40.942
Atomization energy at 0 K (kcal/mol): -2107.7801406761
Atomization energy at 298.15 K (kcal/mol): -2121.376378179
Atomization enthalpy at 298.15 K (kcal/mol): -2134.417270217
Atomization free energy at 298.15 K (kcal/mol): -1953.879793372