Molecule SMILES: NC1CN=C(N)NC1=O
Rotational constants A, B, C (GHz): 2.47304, 1.53536, 1.13306
Dipole moment mu (Debye): 3.1982
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1092.018
Zero-point vibrational energy (Hartree): 0.139226
Internal energy at 0 K (Hartree): -451.3761
Internal energy at 298.15 K (Hartree): -451.367766
Enthalpy at 298.15 K (Hartree): -451.366822
Free energy at 298.15 K (Hartree): -451.408852
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1623.243418745
Atomization energy at 298.15 K (kcal/mol): -1633.121665423
Atomization enthalpy at 298.15 K (kcal/mol): -1642.604581431
Atomization free energy at 298.15 K (kcal/mol): -1506.679229432