Molecule SMILES: OCC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.21522, 0.86729, 0.81926
Dipole moment mu (Debye): 1.8813
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1439.5178
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -385.85949
Internal energy at 298.15 K (Hartree): -385.850321
Enthalpy at 298.15 K (Hartree): -385.849377
Free energy at 298.15 K (Hartree): -385.893903
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -1893.825299545
Atomization energy at 298.15 K (kcal/mol): -1904.959191732
Atomization enthalpy at 298.15 K (kcal/mol): -1915.62809975
Atomization free energy at 298.15 K (kcal/mol): -1766.1648685851