Molecule SMILES: COC(C)CC(O)C#C
Rotational constants A, B, C (GHz): 2.91844, 0.82478, 0.76033
Dipole moment mu (Debye): 1.5344
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1607.315
Zero-point vibrational energy (Hartree): 0.178187
Internal energy at 0 K (Hartree): -424.180459
Internal energy at 298.15 K (Hartree): -424.16924
Enthalpy at 298.15 K (Hartree): -424.168296
Free energy at 298.15 K (Hartree): -424.217423
Heat capacity at 298.15 K (cal/mol K): 39.878
Atomization energy at 0 K (kcal/mol): -1958.2177630891
Atomization energy at 298.15 K (kcal/mol): -1969.841739805
Atomization enthalpy at 298.15 K (kcal/mol): -1981.696639833
Atomization free energy at 298.15 K (kcal/mol): -1818.531122144