Molecule SMILES: OC1C2CCCC12C#C
Rotational constants A, B, C (GHz): 2.62837, 1.3972, 1.20872
Dipole moment mu (Debye): 1.8314
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1117.3741
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -385.855442
Internal energy at 298.15 K (Hartree): -385.84682
Enthalpy at 298.15 K (Hartree): -385.845876
Free energy at 298.15 K (Hartree): -385.888226
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1891.285143113
Atomization energy at 298.15 K (kcal/mol): -1902.762282723
Atomization enthalpy at 298.15 K (kcal/mol): -1913.431190741
Atomization free energy at 298.15 K (kcal/mol): -1762.602499992