Molecule SMILES: CN=CN(CC=O)C=O
Rotational constants A, B, C (GHz): 1.94729, 1.06681, 0.72277
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1529.8199
Zero-point vibrational energy (Hartree): 0.132816
Internal energy at 0 K (Hartree): -455.170938
Internal energy at 298.15 K (Hartree): -455.160909
Enthalpy at 298.15 K (Hartree): -455.159965
Free energy at 298.15 K (Hartree): -455.207631
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1655.377527126
Atomization energy at 298.15 K (kcal/mol): -1664.192773558
Atomization enthalpy at 298.15 K (kcal/mol): -1673.675689566
Atomization free energy at 298.15 K (kcal/mol): -1541.646540948