Molecule SMILES: O=CC12NC1CNC2=O
Rotational constants A, B, C (GHz): 2.71344, 1.63079, 1.15051
Dipole moment mu (Debye): 4.2966
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1023.1239
Zero-point vibrational energy (Hartree): 0.113954
Internal energy at 0 K (Hartree): -453.968654
Internal energy at 298.15 K (Hartree): -453.961014
Enthalpy at 298.15 K (Hartree): -453.960069
Free energy at 298.15 K (Hartree): -454.000961
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1528.7851164841
Atomization energy at 298.15 K (kcal/mol): -1537.322376429
Atomization enthalpy at 298.15 K (kcal/mol): -1545.618672918
Atomization free energy at 298.15 K (kcal/mol): -1425.672837604