Molecule SMILES: CC(C)(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.44749, 1.98123, 1.61434
Dipole moment mu (Debye): 0.6887
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 936.9569
Zero-point vibrational energy (Hartree): 0.16263
Internal energy at 0 K (Hartree): -327.865186
Internal energy at 298.15 K (Hartree): -327.856178
Enthalpy at 298.15 K (Hartree): -327.855234
Free energy at 298.15 K (Hartree): -327.897975
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1788.976703262
Atomization energy at 298.15 K (kcal/mol): -1800.2109968891
Atomization enthalpy at 298.15 K (kcal/mol): -1810.880532416
Atomization free energy at 298.15 K (kcal/mol): -1662.686751958