Molecule SMILES: CC1(CC=CC1O)C#C
Rotational constants A, B, C (GHz): 2.26158, 1.50509, 1.23192
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1112.1405
Zero-point vibrational energy (Hartree): 0.157921
Internal energy at 0 K (Hartree): -385.864911
Internal energy at 298.15 K (Hartree): -385.855894
Enthalpy at 298.15 K (Hartree): -385.85495
Free energy at 298.15 K (Hartree): -385.89821
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -1897.2270258341
Atomization energy at 298.15 K (kcal/mol): -1908.4562993891
Atomization enthalpy at 298.15 K (kcal/mol): -1919.125207407
Atomization free energy at 298.15 K (kcal/mol): -1768.8675498481