Molecule SMILES: OC1(C#C)C2CC1CC2
Rotational constants A, B, C (GHz): 2.50515, 1.7727, 1.34176
Dipole moment mu (Debye): 1.1754
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1013.2582
Zero-point vibrational energy (Hartree): 0.159763
Internal energy at 0 K (Hartree): -385.842433
Internal energy at 298.15 K (Hartree): -385.834452
Enthalpy at 298.15 K (Hartree): -385.833508
Free energy at 298.15 K (Hartree): -385.874286
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1883.1218785321
Atomization energy at 298.15 K (kcal/mol): -1895.0012514111
Atomization enthalpy at 298.15 K (kcal/mol): -1905.670159429
Atomization free energy at 298.15 K (kcal/mol): -1753.8550245321