Molecule SMILES: OC1(C=O)C2C3CN2C13
Rotational constants A, B, C (GHz): 4.31858, 1.32067, 1.15126
Dipole moment mu (Debye): 2.1938
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1042.6039
Zero-point vibrational energy (Hartree): 0.123768
Internal energy at 0 K (Hartree): -437.786175
Internal energy at 298.15 K (Hartree): -437.779008
Enthalpy at 298.15 K (Hartree): -437.778064
Free energy at 298.15 K (Hartree): -437.817703
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1562.8820730171
Atomization energy at 298.15 K (kcal/mol): -1572.605324972
Atomization enthalpy at 298.15 K (kcal/mol): -1581.495244975
Atomization free energy at 298.15 K (kcal/mol): -1452.903590659