Molecule SMILES: CCNC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.7347, 0.79734, 0.71136
Dipole moment mu (Debye): 4.3197
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1571.322
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -435.326701
Internal energy at 298.15 K (Hartree): -435.317658
Enthalpy at 298.15 K (Hartree): -435.316714
Free energy at 298.15 K (Hartree): -435.3612
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1740.849272998
Atomization energy at 298.15 K (kcal/mol): -1751.171796048
Atomization enthalpy at 298.15 K (kcal/mol): -1761.247708061
Atomization free energy at 298.15 K (kcal/mol): -1619.003967941