Molecule SMILES: CC1CC(CC1C)C#C
Rotational constants A, B, C (GHz): 3.00517, 1.06023, 0.88713
Dipole moment mu (Debye): 0.9479
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1408.0934
Zero-point vibrational energy (Hartree): 0.205327
Internal energy at 0 K (Hartree): -351.146399
Internal energy at 298.15 K (Hartree): -351.136563
Enthalpy at 298.15 K (Hartree): -351.135619
Free energy at 298.15 K (Hartree): -351.181059
Heat capacity at 298.15 K (cal/mol K): 37.795
Atomization energy at 0 K (kcal/mol): -2209.853892161
Atomization energy at 298.15 K (kcal/mol): -2224.1240743301
Atomization enthalpy at 298.15 K (kcal/mol): -2237.164966368
Atomization free energy at 298.15 K (kcal/mol): -2055.8625560521