Molecule SMILES: CC#CCN1CC1
Rotational constants A, B, C (GHz): 5.8671, 1.42581, 1.28025
Dipole moment mu (Debye): 1.7018
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 972.959
Zero-point vibrational energy (Hartree): 0.135635
Internal energy at 0 K (Hartree): -288.581144
Internal energy at 298.15 K (Hartree): -288.573069
Enthalpy at 298.15 K (Hartree): -288.572125
Free energy at 298.15 K (Hartree): -288.615229
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1514.928462746
Atomization energy at 298.15 K (kcal/mol): -1524.081936529
Atomization enthalpy at 298.15 K (kcal/mol): -1532.97311155
Atomization free energy at 298.15 K (kcal/mol): -1411.9498432831