Molecule SMILES: CC12OC1(C#C)C1NC21
Rotational constants A, B, C (GHz): 2.50467, 1.65952, 1.30825
Dipole moment mu (Debye): 1.6717
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1015.4737
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -400.639596
Internal energy at 298.15 K (Hartree): -400.631532
Enthalpy at 298.15 K (Hartree): -400.630587
Free energy at 298.15 K (Hartree): -400.671902
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1607.578284069
Atomization energy at 298.15 K (kcal/mol): -1616.73928796
Atomization enthalpy at 298.15 K (kcal/mol): -1625.628580454
Atomization free energy at 298.15 K (kcal/mol): -1498.344027385