Molecule SMILES: O=CC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.99656, 1.49568, 1.20297
Dipole moment mu (Debye): 4.3396
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1034.5212
Zero-point vibrational energy (Hartree): 0.137627
Internal energy at 0 K (Hartree): -417.957306
Internal energy at 298.15 K (Hartree): -417.950007
Enthalpy at 298.15 K (Hartree): -417.949063
Free energy at 298.15 K (Hartree): -417.989537
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1657.9973772011
Atomization energy at 298.15 K (kcal/mol): -1668.526350712
Atomization enthalpy at 298.15 K (kcal/mol): -1678.00926672
Atomization free energy at 298.15 K (kcal/mol): -1541.722469537