Molecule SMILES: CCC1C(C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.32086, 1.06026, 0.95003
Dipole moment mu (Debye): 1.0527
Isotropic polarizability alpha (Bohr^3): 93.89
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1433.3126
Zero-point vibrational energy (Hartree): 0.202485
Internal energy at 0 K (Hartree): -351.121845
Internal energy at 298.15 K (Hartree): -351.110766
Enthalpy at 298.15 K (Hartree): -351.109822
Free energy at 298.15 K (Hartree): -351.157663
Heat capacity at 298.15 K (cal/mol K): 40.868
Atomization energy at 0 K (kcal/mol): -2194.4460361751
Atomization energy at 298.15 K (kcal/mol): -2207.9362246571
Atomization enthalpy at 298.15 K (kcal/mol): -2220.977116695
Atomization free energy at 298.15 K (kcal/mol): -2041.1813554881