Molecule SMILES: CC12NC3C1OC(=O)C23
Rotational constants A, B, C (GHz): 3.1005, 1.58779, 1.41804
Dipole moment mu (Debye): 3.2898
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 951.2954
Zero-point vibrational energy (Hartree): 0.125546
Internal energy at 0 K (Hartree): -437.860609
Internal energy at 298.15 K (Hartree): -437.853687
Enthalpy at 298.15 K (Hartree): -437.852743
Free energy at 298.15 K (Hartree): -437.891821
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1609.5900779231
Atomization energy at 298.15 K (kcal/mol): -1619.467069583
Atomization enthalpy at 298.15 K (kcal/mol): -1628.356989586
Atomization free energy at 298.15 K (kcal/mol): -1499.413302721