Molecule SMILES: CCC1C(C#C)N1CC
Rotational constants A, B, C (GHz): 2.15759, 1.21277, 0.93679
Dipole moment mu (Debye): 1.1102
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1393.8293
Zero-point vibrational energy (Hartree): 0.191484
Internal energy at 0 K (Hartree): -367.155959
Internal energy at 298.15 K (Hartree): -367.145383
Enthalpy at 298.15 K (Hartree): -367.144439
Free energy at 298.15 K (Hartree): -367.191841
Heat capacity at 298.15 K (cal/mol K): 38.674
Atomization energy at 0 K (kcal/mol): -2067.2487068571
Atomization energy at 298.15 K (kcal/mol): -2080.1653521131
Atomization enthalpy at 298.15 K (kcal/mol): -2092.613248146
Atomization free energy at 298.15 K (kcal/mol): -1920.4015607131