Molecule SMILES: CC(CC1(C)CC1)C#C
Rotational constants A, B, C (GHz): 2.99777, 0.9148, 0.81679
Dipole moment mu (Debye): 0.7358
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1524.5476
Zero-point vibrational energy (Hartree): 0.203258
Internal energy at 0 K (Hartree): -351.115106
Internal energy at 298.15 K (Hartree): -351.1046
Enthalpy at 298.15 K (Hartree): -351.103656
Free energy at 298.15 K (Hartree): -351.150764
Heat capacity at 298.15 K (cal/mol K): 39.769
Atomization energy at 0 K (kcal/mol): -2190.2172530241
Atomization energy at 298.15 K (kcal/mol): -2204.0670041631
Atomization enthalpy at 298.15 K (kcal/mol): -2217.107896201
Atomization free energy at 298.15 K (kcal/mol): -2036.852170897