Molecule SMILES: CC1OC1(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.14805, 1.57418, 1.04264
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1146.9143
Zero-point vibrational energy (Hartree): 0.121694
Internal energy at 0 K (Hartree): -475.047183
Internal energy at 298.15 K (Hartree): -475.038012
Enthalpy at 298.15 K (Hartree): -475.037068
Free energy at 298.15 K (Hartree): -475.081335
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1589.9910893261
Atomization energy at 298.15 K (kcal/mol): -1598.456185736
Atomization enthalpy at 298.15 K (kcal/mol): -1607.346105739
Atomization free energy at 298.15 K (kcal/mol): -1481.403166912