Molecule SMILES: CC1CC1CCC#C
Rotational constants A, B, C (GHz): 5.07876, 0.87513, 0.80155
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1455.0912
Zero-point vibrational energy (Hartree): 0.175273
Internal energy at 0 K (Hartree): -311.828766
Internal energy at 298.15 K (Hartree): -311.819472
Enthalpy at 298.15 K (Hartree): -311.818528
Free energy at 298.15 K (Hartree): -311.863133
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1914.726996826
Atomization energy at 298.15 K (kcal/mol): -1926.6710031321
Atomization enthalpy at 298.15 K (kcal/mol): -1937.933534664
Atomization free energy at 298.15 K (kcal/mol): -1783.0498807571