Molecule SMILES: OC1(CC#C)CC=CC1
Rotational constants A, B, C (GHz): 3.18084, 1.16443, 1.07371
Dipole moment mu (Debye): 1.0702
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1196.9835
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -385.870023
Internal energy at 298.15 K (Hartree): -385.861182
Enthalpy at 298.15 K (Hartree): -385.860238
Free energy at 298.15 K (Hartree): -385.903447
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1900.4348518421
Atomization energy at 298.15 K (kcal/mol): -1911.774566981
Atomization enthalpy at 298.15 K (kcal/mol): -1922.443474999
Atomization free energy at 298.15 K (kcal/mol): -1772.1538144811