Molecule SMILES: CC12OCC1C2NC=O
Rotational constants A, B, C (GHz): 3.21646, 1.08866, 0.97723
Dipole moment mu (Debye): 2.9189
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1259.6874
Zero-point vibrational energy (Hartree): 0.146992
Internal energy at 0 K (Hartree): -439.069433
Internal energy at 298.15 K (Hartree): -439.060738
Enthalpy at 298.15 K (Hartree): -439.059794
Free energy at 298.15 K (Hartree): -439.103507
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1740.2863974251
Atomization energy at 298.15 K (kcal/mol): -1750.827921116
Atomization enthalpy at 298.15 K (kcal/mol): -1760.903833129
Atomization free energy at 298.15 K (kcal/mol): -1618.534591209