Molecule SMILES: CC1C(C)C1(C)CC#C
Rotational constants A, B, C (GHz): 2.71323, 1.02767, 0.93493
Dipole moment mu (Debye): 0.725
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1414.5768
Zero-point vibrational energy (Hartree): 0.202378
Internal energy at 0 K (Hartree): -351.120123
Internal energy at 298.15 K (Hartree): -351.109117
Enthalpy at 298.15 K (Hartree): -351.108172
Free energy at 298.15 K (Hartree): -351.155801
Heat capacity at 298.15 K (cal/mol K): 40.75
Atomization energy at 0 K (kcal/mol): -2193.365465677
Atomization energy at 298.15 K (kcal/mol): -2206.9014623161
Atomization enthalpy at 298.15 K (kcal/mol): -2219.941726845
Atomization free energy at 298.15 K (kcal/mol): -2040.0129337301