Molecule SMILES: C1CC1N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.26899, 1.54838, 0.96334
Dipole moment mu (Debye): 1.0546
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1198.5486
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -435.27774
Internal energy at 298.15 K (Hartree): -435.268855
Enthalpy at 298.15 K (Hartree): -435.267911
Free energy at 298.15 K (Hartree): -435.311831
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1710.125804849
Atomization energy at 298.15 K (kcal/mol): -1720.547474321
Atomization enthalpy at 298.15 K (kcal/mol): -1730.623386334
Atomization free energy at 298.15 K (kcal/mol): -1588.02447612