Molecule SMILES: CCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.30285, 1.95679, 1.12014
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1088.1382
Zero-point vibrational energy (Hartree): 0.163402
Internal energy at 0 K (Hartree): -327.859132
Internal energy at 298.15 K (Hartree): -327.850159
Enthalpy at 298.15 K (Hartree): -327.849214
Free energy at 298.15 K (Hartree): -327.892649
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1785.177763776
Atomization energy at 298.15 K (kcal/mol): -1796.4340202181
Atomization enthalpy at 298.15 K (kcal/mol): -1807.102928236
Atomization free energy at 298.15 K (kcal/mol): -1659.3446390241