Molecule SMILES: CCC1CC1CCC#C
Rotational constants A, B, C (GHz): 3.8473, 0.62874, 0.57675
Dipole moment mu (Debye): 0.8807
Isotropic polarizability alpha (Bohr^3): 93.05
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1991.1973
Zero-point vibrational energy (Hartree): 0.203682
Internal energy at 0 K (Hartree): -351.117185
Internal energy at 298.15 K (Hartree): -351.10653
Enthalpy at 298.15 K (Hartree): -351.105586
Free energy at 298.15 K (Hartree): -351.153836
Heat capacity at 298.15 K (cal/mol K): 38.91
Atomization energy at 0 K (kcal/mol): -2191.5218442351
Atomization energy at 298.15 K (kcal/mol): -2205.2780965331
Atomization enthalpy at 298.15 K (kcal/mol): -2218.318988571
Atomization free energy at 298.15 K (kcal/mol): -2038.7798785451