Molecule SMILES: CC1CC(C)C1(C)C#C
Rotational constants A, B, C (GHz): 1.71875, 1.61024, 1.11877
Dipole moment mu (Debye): 0.6837
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1267.2317
Zero-point vibrational energy (Hartree): 0.203364
Internal energy at 0 K (Hartree): -351.126221
Internal energy at 298.15 K (Hartree): -351.115901
Enthalpy at 298.15 K (Hartree): -351.114957
Free energy at 298.15 K (Hartree): -351.160534
Heat capacity at 298.15 K (cal/mol K): 39.837
Atomization energy at 0 K (kcal/mol): -2197.192015559
Atomization energy at 298.15 K (kcal/mol): -2211.1584833721
Atomization enthalpy at 298.15 K (kcal/mol): -2224.19937541
Atomization free energy at 298.15 K (kcal/mol): -2042.982933827