Molecule SMILES: CCC12NC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.95273, 1.25552, 1.05852
Dipole moment mu (Debye): 4.5899
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1181.115
Zero-point vibrational energy (Hartree): 0.146445
Internal energy at 0 K (Hartree): -439.054361
Internal energy at 298.15 K (Hartree): -439.045449
Enthalpy at 298.15 K (Hartree): -439.044505
Free energy at 298.15 K (Hartree): -439.088204
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1730.828581777
Atomization energy at 298.15 K (kcal/mol): -1741.2339360151
Atomization enthalpy at 298.15 K (kcal/mol): -1751.309848028
Atomization free energy at 298.15 K (kcal/mol): -1608.9318209821