Molecule SMILES: CC1OC1(C)CC#C
Rotational constants A, B, C (GHz): 5.00796, 1.17871, 1.10383
Dipole moment mu (Debye): 2.0368
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1132.29
Zero-point vibrational energy (Hartree): 0.150067
Internal energy at 0 K (Hartree): -347.761991
Internal energy at 298.15 K (Hartree): -347.752725
Enthalpy at 298.15 K (Hartree): -347.751781
Free energy at 298.15 K (Hartree): -347.795742
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1736.4918505021
Atomization energy at 298.15 K (kcal/mol): -1746.675694063
Atomization enthalpy at 298.15 K (kcal/mol): -1756.752233585
Atomization free energy at 298.15 K (kcal/mol): -1617.543126989