Molecule SMILES: CC12NC3C1OC23C=O
Rotational constants A, B, C (GHz): 2.70792, 1.48278, 1.37886
Dipole moment mu (Debye): 3.1186
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1004.7707
Zero-point vibrational energy (Hartree): 0.122073
Internal energy at 0 K (Hartree): -437.775552
Internal energy at 298.15 K (Hartree): -437.767666
Enthalpy at 298.15 K (Hartree): -437.766722
Free energy at 298.15 K (Hartree): -437.808073
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1556.21604491
Atomization energy at 298.15 K (kcal/mol): -1565.4881178941
Atomization enthalpy at 298.15 K (kcal/mol): -1574.378037897
Atomization free energy at 298.15 K (kcal/mol): -1446.860678989