Molecule SMILES: CN=CN(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.68515, 0.91515, 0.73984
Dipole moment mu (Debye): 1.1498
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1488.2997
Zero-point vibrational energy (Hartree): 0.133315
Internal energy at 0 K (Hartree): -455.172312
Internal energy at 298.15 K (Hartree): -455.162268
Enthalpy at 298.15 K (Hartree): -455.161324
Free energy at 298.15 K (Hartree): -455.208581
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1656.239724492
Atomization energy at 298.15 K (kcal/mol): -1665.045558289
Atomization enthalpy at 298.15 K (kcal/mol): -1674.528474297
Atomization free energy at 298.15 K (kcal/mol): -1542.242674498