Molecule SMILES: CC12NC3C(NC13)C2=O
Rotational constants A, B, C (GHz): 2.39906, 2.06714, 1.6269
Dipole moment mu (Debye): 1.1814
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 897.9321
Zero-point vibrational energy (Hartree): 0.137949
Internal energy at 0 K (Hartree): -417.961701
Internal energy at 298.15 K (Hartree): -417.954589
Enthalpy at 298.15 K (Hartree): -417.953645
Free energy at 298.15 K (Hartree): -417.993022
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1660.755279256
Atomization energy at 298.15 K (kcal/mol): -1671.40159695
Atomization enthalpy at 298.15 K (kcal/mol): -1680.884512958
Atomization free energy at 298.15 K (kcal/mol): -1543.909338402