Molecule SMILES: CC1NC(=N)C1(O)C#C
Rotational constants A, B, C (GHz): 2.02271, 1.59651, 1.25395
Dipole moment mu (Debye): 2.7347
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1097.8057
Zero-point vibrational energy (Hartree): 0.133395
Internal energy at 0 K (Hartree): -417.961032
Internal energy at 298.15 K (Hartree): -417.951472
Enthalpy at 298.15 K (Hartree): -417.950527
Free energy at 298.15 K (Hartree): -417.995068
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1660.335475735
Atomization energy at 298.15 K (kcal/mol): -1669.4456513971
Atomization enthalpy at 298.15 K (kcal/mol): -1678.927939896
Atomization free energy at 298.15 K (kcal/mol): -1545.193221816