Molecule SMILES: CN(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.7964, 1.53997, 1.10313
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 57.7
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.1046
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 980.0466
Zero-point vibrational energy (Hartree): 0.093419
Internal energy at 0 K (Hartree): -435.783019
Internal energy at 298.15 K (Hartree): -435.774763
Enthalpy at 298.15 K (Hartree): -435.773819
Free energy at 298.15 K (Hartree): -435.816694
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1328.4164727121
Atomization energy at 298.15 K (kcal/mol): -1334.789454116
Atomization enthalpy at 298.15 K (kcal/mol): -1341.901013613
Atomization free energy at 298.15 K (kcal/mol): -1242.027308682