Molecule SMILES: CNC1C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.61045, 1.30226, 1.10224
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1178.2117
Zero-point vibrational energy (Hartree): 0.146717
Internal energy at 0 K (Hartree): -435.199066
Internal energy at 298.15 K (Hartree): -435.189844
Enthalpy at 298.15 K (Hartree): -435.1889
Free energy at 298.15 K (Hartree): -435.23323
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -1660.757161783
Atomization energy at 298.15 K (kcal/mol): -1670.967360722
Atomization enthalpy at 298.15 K (kcal/mol): -1681.043272735
Atomization free energy at 298.15 K (kcal/mol): -1538.701641211