Molecule SMILES: OC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 4.5174, 1.40118, 1.29392
Dipole moment mu (Debye): 1.763
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 973.5505
Zero-point vibrational energy (Hartree): 0.129018
Internal energy at 0 K (Hartree): -346.533869
Internal energy at 298.15 K (Hartree): -346.526221
Enthalpy at 298.15 K (Hartree): -346.525277
Free energy at 298.15 K (Hartree): -346.5655
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1593.685862318
Atomization energy at 298.15 K (kcal/mol): -1603.1079099531
Atomization enthalpy at 298.15 K (kcal/mol): -1611.998457465
Atomization free energy at 298.15 K (kcal/mol): -1486.777781497