Molecule SMILES: OC12CC1C1(NC21)C#C
Rotational constants A, B, C (GHz): 3.6142, 1.19869, 1.15643
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1103.7258
Zero-point vibrational energy (Hartree): 0.122304
Internal energy at 0 K (Hartree): -400.619189
Internal energy at 298.15 K (Hartree): -400.611215
Enthalpy at 298.15 K (Hartree): -400.610271
Free energy at 298.15 K (Hartree): -400.651217
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1594.7727079061
Atomization energy at 298.15 K (kcal/mol): -1603.990187607
Atomization enthalpy at 298.15 K (kcal/mol): -1612.88010761
Atomization free energy at 298.15 K (kcal/mol): -1485.3640037201