Molecule SMILES: c1c(nnn1C=O)N
Rotational constants A, B, C (GHz): 7.86698, 1.33013, 1.13916
Dipole moment mu (Debye): 5.6744
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 953.9673
Zero-point vibrational energy (Hartree): 0.084708
Internal energy at 0 K (Hartree): -410.843533
Internal energy at 298.15 K (Hartree): -410.836679
Enthalpy at 298.15 K (Hartree): -410.835734
Free energy at 298.15 K (Hartree): -410.874611
Heat capacity at 298.15 K (cal/mol K): 24.702
Atomization energy at 0 K (kcal/mol): -1193.586123918
Atomization energy at 298.15 K (kcal/mol): -1199.949692687
Atomization enthalpy at 298.15 K (kcal/mol): -1206.46762867
Atomization free energy at 298.15 K (kcal/mol): -1111.840526488