Molecule SMILES: CC1(CC(C1)(C)C#C)C
Rotational constants A, B, C (GHz): 2.53739, 1.28117, 1.00477
Dipole moment mu (Debye): 0.635
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1305.1747
Zero-point vibrational energy (Hartree): 0.202811
Internal energy at 0 K (Hartree): -351.127469
Internal energy at 298.15 K (Hartree): -351.117218
Enthalpy at 298.15 K (Hartree): -351.116274
Free energy at 298.15 K (Hartree): -351.161714
Heat capacity at 298.15 K (cal/mol K): 40.025
Atomization energy at 0 K (kcal/mol): -2197.9751467911
Atomization energy at 298.15 K (kcal/mol): -2211.9849127251
Atomization enthalpy at 298.15 K (kcal/mol): -2225.025804763
Atomization free energy at 298.15 K (kcal/mol): -2043.7233944471