Molecule SMILES: CN=CN(C)C(=O)N
Rotational constants A, B, C (GHz): 4.3263, 1.21156, 0.95892
Dipole moment mu (Debye): 2.944
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1198.8968
Zero-point vibrational energy (Hartree): 0.141652
Internal energy at 0 K (Hartree): -397.224191
Internal energy at 298.15 K (Hartree): -397.215026
Enthalpy at 298.15 K (Hartree): -397.214082
Free energy at 298.15 K (Hartree): -397.25795
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1580.371376356
Atomization energy at 298.15 K (kcal/mol): -1589.728163055
Atomization enthalpy at 298.15 K (kcal/mol): -1599.211706572
Atomization free energy at 298.15 K (kcal/mol): -1467.188833044