Molecule SMILES: CC1=CC(OCC1)C#C
Rotational constants A, B, C (GHz): 2.76182, 1.22741, 0.91266
Dipole moment mu (Debye): 1.7977
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1304.5542
Zero-point vibrational energy (Hartree): 0.158189
Internal energy at 0 K (Hartree): -385.863082
Internal energy at 298.15 K (Hartree): -385.854192
Enthalpy at 298.15 K (Hartree): -385.853248
Free energy at 298.15 K (Hartree): -385.89661
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1896.0793118731
Atomization energy at 298.15 K (kcal/mol): -1907.3882790711
Atomization enthalpy at 298.15 K (kcal/mol): -1918.057187089
Atomization free energy at 298.15 K (kcal/mol): -1767.8635354481