Molecule SMILES: CC1CC=C(C#C)C1O
Rotational constants A, B, C (GHz): 3.25838, 1.16905, 0.93976
Dipole moment mu (Debye): 1.7279
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1275.0903
Zero-point vibrational energy (Hartree): 0.158075
Internal energy at 0 K (Hartree): -385.876298
Internal energy at 298.15 K (Hartree): -385.867066
Enthalpy at 298.15 K (Hartree): -385.866122
Free energy at 298.15 K (Hartree): -385.910042
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1904.3724708171
Atomization energy at 298.15 K (kcal/mol): -1915.4668299371
Atomization enthalpy at 298.15 K (kcal/mol): -1926.135737955
Atomization free energy at 298.15 K (kcal/mol): -1776.292236336