Molecule SMILES: O=C1CC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.79059, 1.73544, 1.26949
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 985.7996
Zero-point vibrational energy (Hartree): 0.138758
Internal energy at 0 K (Hartree): -417.977824
Internal energy at 298.15 K (Hartree): -417.970845
Enthalpy at 298.15 K (Hartree): -417.969901
Free energy at 298.15 K (Hartree): -418.009191
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1670.872606863
Atomization energy at 298.15 K (kcal/mol): -1681.6023832541
Atomization enthalpy at 298.15 K (kcal/mol): -1691.085299262
Atomization free energy at 298.15 K (kcal/mol): -1554.055531423