Molecule SMILES: C#CC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.03667, 1.44575, 1.13706
Dipole moment mu (Debye): 0.7103
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1110.6999
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -348.720224
Internal energy at 298.15 K (Hartree): -348.712383
Enthalpy at 298.15 K (Hartree): -348.711439
Free energy at 298.15 K (Hartree): -348.752534
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1943.110483914
Atomization energy at 298.15 K (kcal/mol): -1955.0783355621
Atomization enthalpy at 298.15 K (kcal/mol): -1965.74724358
Atomization free energy at 298.15 K (kcal/mol): -1814.3864251991