Molecule SMILES: CC12C3C1C1C(O)C3N21
Rotational constants A, B, C (GHz): 4.47913, 1.33399, 1.31082
Dipole moment mu (Debye): 2.2556
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1024.9596
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -401.857333
Internal energy at 298.15 K (Hartree): -401.850107
Enthalpy at 298.15 K (Hartree): -401.849163
Free energy at 298.15 K (Hartree): -401.888574
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1743.867591288
Atomization energy at 298.15 K (kcal/mol): -1755.3315532091
Atomization enthalpy at 298.15 K (kcal/mol): -1765.407465222
Atomization free energy at 298.15 K (kcal/mol): -1620.5940757471