Molecule SMILES: CC1CC(C)(C)C1C#C
Rotational constants A, B, C (GHz): 2.01544, 1.51422, 1.0738
Dipole moment mu (Debye): 0.673
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1265.0741
Zero-point vibrational energy (Hartree): 0.203111
Internal energy at 0 K (Hartree): -351.127246
Internal energy at 298.15 K (Hartree): -351.116963
Enthalpy at 298.15 K (Hartree): -351.116019
Free energy at 298.15 K (Hartree): -351.161673
Heat capacity at 298.15 K (cal/mol K): 39.71
Atomization energy at 0 K (kcal/mol): -2197.8352122841
Atomization energy at 298.15 K (kcal/mol): -2211.8248979301
Atomization enthalpy at 298.15 K (kcal/mol): -2224.865789968
Atomization free energy at 298.15 K (kcal/mol): -2043.6976665781