Molecule SMILES: COC(C)COCC#C
Rotational constants A, B, C (GHz): 5.31344, 0.58406, 0.55241
Dipole moment mu (Debye): 0.3859
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 2016.9864
Zero-point vibrational energy (Hartree): 0.177801
Internal energy at 0 K (Hartree): -424.16701
Internal energy at 298.15 K (Hartree): -424.155713
Enthalpy at 298.15 K (Hartree): -424.154769
Free energy at 298.15 K (Hartree): -424.204761
Heat capacity at 298.15 K (cal/mol K): 38.862
Atomization energy at 0 K (kcal/mol): -1949.7783945481
Atomization energy at 298.15 K (kcal/mol): -1961.3534255621
Atomization enthalpy at 298.15 K (kcal/mol): -1973.20832559
Atomization free energy at 298.15 K (kcal/mol): -1810.585603186