Molecule SMILES: CCCC#CC1CC1
Rotational constants A, B, C (GHz): 8.23759, 0.64481, 0.62671
Dipole moment mu (Debye): 0.1907
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1858.4337
Zero-point vibrational energy (Hartree): 0.176087
Internal energy at 0 K (Hartree): -311.839511
Internal energy at 298.15 K (Hartree): -311.830025
Enthalpy at 298.15 K (Hartree): -311.82908
Free energy at 298.15 K (Hartree): -311.877487
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1921.469581031
Atomization energy at 298.15 K (kcal/mol): -1933.293105609
Atomization enthalpy at 298.15 K (kcal/mol): -1944.555009632
Atomization free energy at 298.15 K (kcal/mol): -1792.057144943