Molecule SMILES: C1CN1C(=O)NC=N
Rotational constants A, B, C (GHz): 5.52992, 1.17184, 1.00797
Dipole moment mu (Debye): 2.3065
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1127.0371
Zero-point vibrational energy (Hartree): 0.119771
Internal energy at 0 K (Hartree): -395.993204
Internal energy at 298.15 K (Hartree): -395.985344
Enthalpy at 298.15 K (Hartree): -395.9844
Free energy at 298.15 K (Hartree): -396.026183
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1435.767574887
Atomization energy at 298.15 K (kcal/mol): -1444.166155343
Atomization enthalpy at 298.15 K (kcal/mol): -1452.46370685
Atomization free energy at 298.15 K (kcal/mol): -1335.466536327