Molecule SMILES: C#CC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.20545, 1.45596, 1.42124
Dipole moment mu (Debye): 0.5447
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1010.3887
Zero-point vibrational energy (Hartree): 0.161505
Internal energy at 0 K (Hartree): -348.732281
Internal energy at 298.15 K (Hartree): -348.724965
Enthalpy at 298.15 K (Hartree): -348.724021
Free energy at 298.15 K (Hartree): -348.763589
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1950.676359927
Atomization energy at 298.15 K (kcal/mol): -1962.9736538001
Atomization enthalpy at 298.15 K (kcal/mol): -1973.642561818
Atomization free energy at 298.15 K (kcal/mol): -1821.3235371941