Molecule SMILES: O=C1N2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.86092, 1.71382, 1.30073
Dipole moment mu (Debye): 4.0254
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 953.5458
Zero-point vibrational energy (Hartree): 0.100142
Internal energy at 0 K (Hartree): -399.468584
Internal energy at 298.15 K (Hartree): -399.461434
Enthalpy at 298.15 K (Hartree): -399.46049
Free energy at 298.15 K (Hartree): -399.500121
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1500.609334875
Atomization energy at 298.15 K (kcal/mol): -1508.5667765041
Atomization enthalpy at 298.15 K (kcal/mol): -1516.270704497
Atomization free energy at 298.15 K (kcal/mol): -1404.263485542