Molecule SMILES: CC1C(C#C)C1N1CC1
Rotational constants A, B, C (GHz): 2.05358, 1.52606, 1.17819
Dipole moment mu (Debye): 0.3534
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1165.882
Zero-point vibrational energy (Hartree): 0.169223
Internal energy at 0 K (Hartree): -365.925347
Internal energy at 298.15 K (Hartree): -365.915884
Enthalpy at 298.15 K (Hartree): -365.91494
Free energy at 298.15 K (Hartree): -365.959702
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1922.880221263
Atomization energy at 298.15 K (kcal/mol): -1934.7181785481
Atomization enthalpy at 298.15 K (kcal/mol): -1945.980082571
Atomization free energy at 298.15 K (kcal/mol): -1788.4458306481