Molecule SMILES: CC12NC3C1OC2C3=O
Rotational constants A, B, C (GHz): 3.09114, 1.68421, 1.50392
Dipole moment mu (Debye): 4.0726
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 919.3621
Zero-point vibrational energy (Hartree): 0.124751
Internal energy at 0 K (Hartree): -437.829721
Internal energy at 298.15 K (Hartree): -437.822742
Enthalpy at 298.15 K (Hartree): -437.821798
Free energy at 298.15 K (Hartree): -437.860832
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1590.2075799311
Atomization energy at 298.15 K (kcal/mol): -1600.048803578
Atomization enthalpy at 298.15 K (kcal/mol): -1608.938723581
Atomization free energy at 298.15 K (kcal/mol): -1479.96742632