Molecule SMILES: CC1CC(C)C1C#C
Rotational constants A, B, C (GHz): 2.40212, 2.0618, 1.30013
Dipole moment mu (Debye): 0.6764
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1021.5443
Zero-point vibrational energy (Hartree): 0.175629
Internal energy at 0 K (Hartree): -311.836459
Internal energy at 298.15 K (Hartree): -311.827589
Enthalpy at 298.15 K (Hartree): -311.826645
Free energy at 298.15 K (Hartree): -311.869372
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1919.554423563
Atomization energy at 298.15 K (kcal/mol): -1931.764493685
Atomization enthalpy at 298.15 K (kcal/mol): -1943.027025217
Atomization free energy at 298.15 K (kcal/mol): -1786.964909408