Molecule SMILES: CC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.2117, 1.2816, 1.13084
Dipole moment mu (Debye): 0.8818
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1085.5396
Zero-point vibrational energy (Hartree): 0.153493
Internal energy at 0 K (Hartree): -310.650187
Internal energy at 298.15 K (Hartree): -310.642132
Enthalpy at 298.15 K (Hartree): -310.641188
Free energy at 298.15 K (Hartree): -310.682642
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1803.009687029
Atomization energy at 298.15 K (kcal/mol): -1813.9540714981
Atomization enthalpy at 298.15 K (kcal/mol): -1824.03061102
Atomization free energy at 298.15 K (kcal/mol): -1683.503735524