Molecule SMILES: CNC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.56517, 1.05883, 0.86944
Dipole moment mu (Debye): 4.7779
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1330.6113
Zero-point vibrational energy (Hartree): 0.147997
Internal energy at 0 K (Hartree): -435.26911
Internal energy at 298.15 K (Hartree): -435.25999
Enthalpy at 298.15 K (Hartree): -435.259046
Free energy at 298.15 K (Hartree): -435.303523
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1704.710402179
Atomization energy at 298.15 K (kcal/mol): -1714.9846070361
Atomization enthalpy at 298.15 K (kcal/mol): -1725.060519049
Atomization free energy at 298.15 K (kcal/mol): -1582.811131348