Molecule SMILES: CCC(C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.15056, 1.15271, 1.02108
Dipole moment mu (Debye): 0.6372
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1375.3253
Zero-point vibrational energy (Hartree): 0.202922
Internal energy at 0 K (Hartree): -351.12093
Internal energy at 298.15 K (Hartree): -351.110292
Enthalpy at 298.15 K (Hartree): -351.109348
Free energy at 298.15 K (Hartree): -351.156317
Heat capacity at 298.15 K (cal/mol K): 40.042
Atomization energy at 0 K (kcal/mol): -2193.87186544
Atomization energy at 298.15 K (kcal/mol): -2207.6387853911
Atomization enthalpy at 298.15 K (kcal/mol): -2220.679677429
Atomization free energy at 298.15 K (kcal/mol): -2040.3367283741