Molecule SMILES: CCCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.20713, 1.21218, 1.03094
Dipole moment mu (Debye): 2.0214
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1226.9867
Zero-point vibrational energy (Hartree): 0.174512
Internal energy at 0 K (Hartree): -386.122945
Internal energy at 298.15 K (Hartree): -386.113389
Enthalpy at 298.15 K (Hartree): -386.112445
Free energy at 298.15 K (Hartree): -386.15707
Heat capacity at 298.15 K (cal/mol K): 35.283
Atomization energy at 0 K (kcal/mol): -1825.9752614111
Atomization energy at 298.15 K (kcal/mol): -1837.753605341
Atomization enthalpy at 298.15 K (kcal/mol): -1849.016136873
Atomization free energy at 298.15 K (kcal/mol): -1693.63424082