Molecule SMILES: CC1(OC1C(N)=O)C=O
Rotational constants A, B, C (GHz): 3.27116, 1.01765, 0.95066
Dipole moment mu (Debye): 4.2485
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1261.2264
Zero-point vibrational energy (Hartree): 0.120715
Internal energy at 0 K (Hartree): -475.044607
Internal energy at 298.15 K (Hartree): -475.034887
Enthalpy at 298.15 K (Hartree): -475.033943
Free energy at 298.15 K (Hartree): -475.079765
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1588.374626142
Atomization energy at 298.15 K (kcal/mol): -1596.495220111
Atomization enthalpy at 298.15 K (kcal/mol): -1605.385140114
Atomization free energy at 298.15 K (kcal/mol): -1480.417977782