Molecule SMILES: CCCOCC#CCC
Rotational constants A, B, C (GHz): 6.25729, 0.41649, 0.40601
Dipole moment mu (Debye): 0.699
Isotropic polarizability alpha (Bohr^3): 94.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2809.513
Zero-point vibrational energy (Hartree): 0.202589
Internal energy at 0 K (Hartree): -388.26291
Internal energy at 298.15 K (Hartree): -388.251126
Enthalpy at 298.15 K (Hartree): -388.250182
Free energy at 298.15 K (Hartree): -388.302997
Heat capacity at 298.15 K (cal/mol K): 39.766
Atomization energy at 0 K (kcal/mol): -2146.289740497
Atomization energy at 298.15 K (kcal/mol): -2159.336907625
Atomization enthalpy at 298.15 K (kcal/mol): -2172.377799663
Atomization free energy at 298.15 K (kcal/mol): -1995.447872059