Molecule SMILES: CNC1=NCCN1C=O
Rotational constants A, B, C (GHz): 1.95178, 1.84258, 0.96598
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1202.2629
Zero-point vibrational energy (Hartree): 0.148975
Internal energy at 0 K (Hartree): -435.315679
Internal energy at 298.15 K (Hartree): -435.306468
Enthalpy at 298.15 K (Hartree): -435.305524
Free energy at 298.15 K (Hartree): -435.35101
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1733.9328688
Atomization energy at 298.15 K (kcal/mol): -1744.149970338
Atomization enthalpy at 298.15 K (kcal/mol): -1754.225882351
Atomization free energy at 298.15 K (kcal/mol): -1612.609651231