Molecule SMILES: CC1(CC(C1)C#C)C
Rotational constants A, B, C (GHz): 4.62191, 1.18345, 1.124
Dipole moment mu (Debye): 0.9121
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1152.0797
Zero-point vibrational energy (Hartree): 0.175023
Internal energy at 0 K (Hartree): -311.837157
Internal energy at 298.15 K (Hartree): -311.828267
Enthalpy at 298.15 K (Hartree): -311.827323
Free energy at 298.15 K (Hartree): -311.870098
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1919.992424845
Atomization energy at 298.15 K (kcal/mol): -1932.189944787
Atomization enthalpy at 298.15 K (kcal/mol): -1943.452476319
Atomization free energy at 298.15 K (kcal/mol): -1787.420480942