Molecule SMILES: CC(=O)N1C=NCC1=N
Rotational constants A, B, C (GHz): 2.77472, 1.55631, 1.0096
Dipole moment mu (Debye): 2.7581
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1126.0605
Zero-point vibrational energy (Hartree): 0.124724
Internal energy at 0 K (Hartree): -434.112977
Internal energy at 298.15 K (Hartree): -434.104749
Enthalpy at 298.15 K (Hartree): -434.103805
Free energy at 298.15 K (Hartree): -434.146435
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1607.078159396
Atomization energy at 298.15 K (kcal/mol): -1616.1349967931
Atomization enthalpy at 298.15 K (kcal/mol): -1625.0249167961
Atomization free energy at 298.15 K (kcal/mol): -1497.950579242