Molecule SMILES: CCC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.31521, 0.91601, 0.74807
Dipole moment mu (Debye): 0.8302
Isotropic polarizability alpha (Bohr^3): 96.28
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1559.3212
Zero-point vibrational energy (Hartree): 0.181986
Internal energy at 0 K (Hartree): -349.95027
Internal energy at 298.15 K (Hartree): -349.940818
Enthalpy at 298.15 K (Hartree): -349.939874
Free energy at 298.15 K (Hartree): -349.984691
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -2087.123799414
Atomization energy at 298.15 K (kcal/mol): -2099.8578395511
Atomization enthalpy at 298.15 K (kcal/mol): -2111.712739579
Atomization free energy at 298.15 K (kcal/mol): -1946.3534504261