Molecule SMILES: CC#CCC1CCC=C1
Rotational constants A, B, C (GHz): 4.63418, 0.71423, 0.64293
Dipole moment mu (Debye): 0.1803
Isotropic polarizability alpha (Bohr^3): 93.77
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1793.4384
Zero-point vibrational energy (Hartree): 0.182324
Internal energy at 0 K (Hartree): -349.949822
Internal energy at 298.15 K (Hartree): -349.940057
Enthalpy at 298.15 K (Hartree): -349.939113
Free energy at 298.15 K (Hartree): -349.98638
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -2086.842675382
Atomization energy at 298.15 K (kcal/mol): -2099.3803052021
Atomization enthalpy at 298.15 K (kcal/mol): -2111.23520523
Atomization free energy at 298.15 K (kcal/mol): -1947.4133131271