Molecule SMILES: CC12NC(C3NC13)C2O
Rotational constants A, B, C (GHz): 2.24176, 1.9365, 1.54556
Dipole moment mu (Debye): 2.8894
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 963.9832
Zero-point vibrational energy (Hartree): 0.160486
Internal energy at 0 K (Hartree): -419.128181
Internal energy at 298.15 K (Hartree): -419.120387
Enthalpy at 298.15 K (Hartree): -419.119443
Free energy at 298.15 K (Hartree): -419.15985
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1764.880357662
Atomization energy at 298.15 K (kcal/mol): -1776.875819706
Atomization enthalpy at 298.15 K (kcal/mol): -1787.544727724
Atomization free energy at 298.15 K (kcal/mol): -1634.881828168