Molecule SMILES: CC12NC(C1O)C2C#N
Rotational constants A, B, C (GHz): 2.53768, 1.35468, 1.23504
Dipole moment mu (Debye): 3.9617
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1088.0309
Zero-point vibrational energy (Hartree): 0.136239
Internal energy at 0 K (Hartree): -417.957268
Internal energy at 298.15 K (Hartree): -417.949104
Enthalpy at 298.15 K (Hartree): -417.94816
Free energy at 298.15 K (Hartree): -417.989838
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1657.973531859
Atomization energy at 298.15 K (kcal/mol): -1667.959710085
Atomization enthalpy at 298.15 K (kcal/mol): -1677.442626093
Atomization free energy at 298.15 K (kcal/mol): -1541.911349746