Molecule SMILES: CC1(CC=CCO1)C#C
Rotational constants A, B, C (GHz): 2.25793, 1.55633, 1.41728
Dipole moment mu (Debye): 0.9957
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1064.0728
Zero-point vibrational energy (Hartree): 0.158012
Internal energy at 0 K (Hartree): -385.863674
Internal energy at 298.15 K (Hartree): -385.854944
Enthalpy at 298.15 K (Hartree): -385.853999
Free energy at 298.15 K (Hartree): -385.89646
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1896.4507972011
Atomization energy at 298.15 K (kcal/mol): -1907.8601658391
Atomization enthalpy at 298.15 K (kcal/mol): -1918.528446348
Atomization free energy at 298.15 K (kcal/mol): -1767.7694090981