Molecule SMILES: CC12NC1C(C=O)C2O
Rotational constants A, B, C (GHz): 2.97164, 1.41171, 1.19975
Dipole moment mu (Debye): 4.3951
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1083.8081
Zero-point vibrational energy (Hartree): 0.146188
Internal energy at 0 K (Hartree): -439.048864
Internal energy at 298.15 K (Hartree): -439.040123
Enthalpy at 298.15 K (Hartree): -439.039179
Free energy at 298.15 K (Hartree): -439.08212
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1727.379164804
Atomization energy at 298.15 K (kcal/mol): -1737.891823081
Atomization enthalpy at 298.15 K (kcal/mol): -1747.967735094
Atomization free energy at 298.15 K (kcal/mol): -1605.114056226