Molecule SMILES: O=CC12NC1COC2=O
Rotational constants A, B, C (GHz): 2.80011, 1.62487, 1.15906
Dipole moment mu (Debye): 3.829
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1001.9223
Zero-point vibrational energy (Hartree): 0.101484
Internal energy at 0 K (Hartree): -473.842096
Internal energy at 298.15 K (Hartree): -473.834739
Enthalpy at 298.15 K (Hartree): -473.833795
Free energy at 298.15 K (Hartree): -473.874192
Heat capacity at 298.15 K (cal/mol K): 26.868
Atomization energy at 0 K (kcal/mol): -1461.6397709571
Atomization energy at 298.15 K (kcal/mol): -1469.466063205
Atomization enthalpy at 298.15 K (kcal/mol): -1477.169991198
Atomization free energy at 298.15 K (kcal/mol): -1365.132651811