Molecule SMILES: OCC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.82401, 1.35402, 1.13881
Dipole moment mu (Debye): 4.2056
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1109.5884
Zero-point vibrational energy (Hartree): 0.147351
Internal energy at 0 K (Hartree): -439.037513
Internal energy at 298.15 K (Hartree): -439.029143
Enthalpy at 298.15 K (Hartree): -439.028199
Free energy at 298.15 K (Hartree): -439.070503
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1720.256310145
Atomization energy at 298.15 K (kcal/mol): -1731.001774261
Atomization enthalpy at 298.15 K (kcal/mol): -1741.077686274
Atomization free energy at 298.15 K (kcal/mol): -1597.824284173