Molecule SMILES: CC1=CCC(C#C)C1O
Rotational constants A, B, C (GHz): 2.41523, 1.44881, 1.11802
Dipole moment mu (Debye): 1.3648
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1162.7113
Zero-point vibrational energy (Hartree): 0.157971
Internal energy at 0 K (Hartree): -385.873876
Internal energy at 298.15 K (Hartree): -385.864691
Enthalpy at 298.15 K (Hartree): -385.863747
Free energy at 298.15 K (Hartree): -385.907642
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1902.8526440191
Atomization energy at 298.15 K (kcal/mol): -1913.9764960621
Atomization enthalpy at 298.15 K (kcal/mol): -1924.64540408
Atomization free energy at 298.15 K (kcal/mol): -1774.7862147361