Molecule SMILES: CCCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.1228, 0.96987, 0.81885
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1480.3336
Zero-point vibrational energy (Hartree): 0.180627
Internal energy at 0 K (Hartree): -424.184834
Internal energy at 298.15 K (Hartree): -424.175186
Enthalpy at 298.15 K (Hartree): -424.174242
Free energy at 298.15 K (Hartree): -424.220009
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1960.9631149641
Atomization energy at 298.15 K (kcal/mol): -1973.5729083191
Atomization enthalpy at 298.15 K (kcal/mol): -1985.427808347
Atomization free energy at 298.15 K (kcal/mol): -1820.1538604181