Molecule SMILES: CC1(CC#C)OCC=C1
Rotational constants A, B, C (GHz): 3.29273, 1.14178, 1.07026
Dipole moment mu (Debye): 1.9469
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1212.8074
Zero-point vibrational energy (Hartree): 0.156892
Internal energy at 0 K (Hartree): -385.863384
Internal energy at 298.15 K (Hartree): -385.854209
Enthalpy at 298.15 K (Hartree): -385.853265
Free energy at 298.15 K (Hartree): -385.897354
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1896.268819591
Atomization energy at 298.15 K (kcal/mol): -1907.3989467241
Atomization enthalpy at 298.15 K (kcal/mol): -1918.067854742
Atomization free energy at 298.15 K (kcal/mol): -1768.3304021441