Molecule SMILES: CC(C)(C#C)OCCO
Rotational constants A, B, C (GHz): 2.52838, 0.95533, 0.85614
Dipole moment mu (Debye): 2.3588
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1474.184
Zero-point vibrational energy (Hartree): 0.178138
Internal energy at 0 K (Hartree): -424.179426
Internal energy at 298.15 K (Hartree): -424.168468
Enthalpy at 298.15 K (Hartree): -424.167524
Free energy at 298.15 K (Hartree): -424.216047
Heat capacity at 298.15 K (cal/mol K): 39.983
Atomization energy at 0 K (kcal/mol): -1957.569546292
Atomization energy at 298.15 K (kcal/mol): -1969.3573028571
Atomization enthalpy at 298.15 K (kcal/mol): -1981.212202885
Atomization free energy at 298.15 K (kcal/mol): -1817.66766976