Molecule SMILES: C#CC1CC=CCCO1
Rotational constants A, B, C (GHz): 2.30622, 1.50181, 1.28047
Dipole moment mu (Debye): 1.0126
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1098.0823
Zero-point vibrational energy (Hartree): 0.159484
Internal energy at 0 K (Hartree): -385.852904
Internal energy at 298.15 K (Hartree): -385.844422
Enthalpy at 298.15 K (Hartree): -385.843478
Free energy at 298.15 K (Hartree): -385.885908
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1889.6925252711
Atomization energy at 298.15 K (kcal/mol): -1901.2575161411
Atomization enthalpy at 298.15 K (kcal/mol): -1911.926424159
Atomization free energy at 298.15 K (kcal/mol): -1761.14793413