Molecule SMILES: CCC1OC(C)C1C#C
Rotational constants A, B, C (GHz): 2.11018, 1.34299, 0.98063
Dipole moment mu (Debye): 1.1289
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1315.1798
Zero-point vibrational energy (Hartree): 0.179949
Internal energy at 0 K (Hartree): -387.052356
Internal energy at 298.15 K (Hartree): -387.042275
Enthalpy at 298.15 K (Hartree): -387.04133
Free energy at 298.15 K (Hartree): -387.087825
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2014.507830425
Atomization energy at 298.15 K (kcal/mol): -2026.846539892
Atomization enthalpy at 298.15 K (kcal/mol): -2038.700812411
Atomization free energy at 298.15 K (kcal/mol): -1874.139087197