Molecule SMILES: O=C1CC2(C1)NC2C#C
Rotational constants A, B, C (GHz): 3.58245, 1.03863, 0.89891
Dipole moment mu (Debye): 2.3632
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1269.6199
Zero-point vibrational energy (Hartree): 0.12175
Internal energy at 0 K (Hartree): -400.689237
Internal energy at 298.15 K (Hartree): -400.680849
Enthalpy at 298.15 K (Hartree): -400.679904
Free energy at 298.15 K (Hartree): -400.722766
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1638.728458338
Atomization energy at 298.15 K (kcal/mol): -1647.6861493131
Atomization enthalpy at 298.15 K (kcal/mol): -1656.575441807
Atomization free energy at 298.15 K (kcal/mol): -1530.2616451611