Molecule SMILES: CN1C2C3NC2C(=O)C13
Rotational constants A, B, C (GHz): 2.87628, 1.81309, 1.38077
Dipole moment mu (Debye): 4.464
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 953.8556
Zero-point vibrational energy (Hartree): 0.137396
Internal energy at 0 K (Hartree): -417.932361
Internal energy at 298.15 K (Hartree): -417.925406
Enthalpy at 298.15 K (Hartree): -417.924461
Free energy at 298.15 K (Hartree): -417.963469
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1642.344165196
Atomization energy at 298.15 K (kcal/mol): -1653.089001803
Atomization enthalpy at 298.15 K (kcal/mol): -1662.571290302
Atomization free energy at 298.15 K (kcal/mol): -1525.364564925