Molecule SMILES: CC1C(C)C1C#C
Rotational constants A, B, C (GHz): 3.37741, 2.26971, 1.87259
Dipole moment mu (Debye): 0.8589
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 784.1515
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -272.545389
Internal energy at 298.15 K (Hartree): -272.537241
Enthalpy at 298.15 K (Hartree): -272.536297
Free energy at 298.15 K (Hartree): -272.57725
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1641.096049795
Atomization energy at 298.15 K (kcal/mol): -1651.092895674
Atomization enthalpy at 298.15 K (kcal/mol): -1660.5770667
Atomization free energy at 298.15 K (kcal/mol): -1530.344476349