Molecule SMILES: CC1CC=CC1(O)C#C
Rotational constants A, B, C (GHz): 2.29775, 1.52645, 1.21952
Dipole moment mu (Debye): 0.9645
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1118.3329
Zero-point vibrational energy (Hartree): 0.157303
Internal energy at 0 K (Hartree): -385.86601
Internal energy at 298.15 K (Hartree): -385.856735
Enthalpy at 298.15 K (Hartree): -385.855791
Free energy at 298.15 K (Hartree): -385.899518
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1897.9166582251
Atomization energy at 298.15 K (kcal/mol): -1908.9840344581
Atomization enthalpy at 298.15 K (kcal/mol): -1919.652942476
Atomization free energy at 298.15 K (kcal/mol): -1769.6883316201