Molecule SMILES: CC1NC11C2NC1C2=O
Rotational constants A, B, C (GHz): 3.76784, 1.21458, 1.09911
Dipole moment mu (Debye): 2.5935
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1133.6155
Zero-point vibrational energy (Hartree): 0.135926
Internal energy at 0 K (Hartree): -417.91543
Internal energy at 298.15 K (Hartree): -417.907538
Enthalpy at 298.15 K (Hartree): -417.906594
Free energy at 298.15 K (Hartree): -417.947859
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1631.719810317
Atomization energy at 298.15 K (kcal/mol): -1641.876670991
Atomization enthalpy at 298.15 K (kcal/mol): -1651.359586999
Atomization free energy at 298.15 K (kcal/mol): -1515.569149435