Molecule SMILES: C#CC1CC2(C1)CCC2
Rotational constants A, B, C (GHz): 5.12999, 0.85794, 0.85273
Dipole moment mu (Debye): 0.8957
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1441.1826
Zero-point vibrational energy (Hartree): 0.182108
Internal energy at 0 K (Hartree): -349.902832
Internal energy at 298.15 K (Hartree): -349.894055
Enthalpy at 298.15 K (Hartree): -349.893111
Free energy at 298.15 K (Hartree): -349.936424
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -2057.356027472
Atomization energy at 298.15 K (kcal/mol): -2070.5136361841
Atomization enthalpy at 298.15 K (kcal/mol): -2082.368536212
Atomization free energy at 298.15 K (kcal/mol): -1916.065473523