Molecule SMILES: CCCC1(CC1C)C#C
Rotational constants A, B, C (GHz): 1.87686, 1.17219, 0.83625
Dipole moment mu (Debye): 0.8185
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1520.0674
Zero-point vibrational energy (Hartree): 0.203019
Internal energy at 0 K (Hartree): -351.122308
Internal energy at 298.15 K (Hartree): -351.111514
Enthalpy at 298.15 K (Hartree): -351.11057
Free energy at 298.15 K (Hartree): -351.158158
Heat capacity at 298.15 K (cal/mol K): 40.032
Atomization energy at 0 K (kcal/mol): -2194.736572842
Atomization energy at 298.15 K (kcal/mol): -2208.4056013891
Atomization enthalpy at 298.15 K (kcal/mol): -2221.446493427
Atomization free energy at 298.15 K (kcal/mol): -2041.4919724431