Molecule SMILES: C#CC1CN1CC1CC1
Rotational constants A, B, C (GHz): 3.35323, 0.91194, 0.80897
Dipole moment mu (Debye): 0.7821
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1474.3648
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -365.928806
Internal energy at 298.15 K (Hartree): -365.919608
Enthalpy at 298.15 K (Hartree): -365.918664
Free energy at 298.15 K (Hartree): -365.963373
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1925.050774894
Atomization energy at 298.15 K (kcal/mol): -1937.055022064
Atomization enthalpy at 298.15 K (kcal/mol): -1948.316926087
Atomization free energy at 298.15 K (kcal/mol): -1790.749416187