Molecule SMILES: OC1CC2C3NC2C13O
Rotational constants A, B, C (GHz): 2.71501, 1.8833, 1.36419
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 954.5231
Zero-point vibrational energy (Hartree): 0.149336
Internal energy at 0 K (Hartree): -439.02054
Internal energy at 298.15 K (Hartree): -439.013151
Enthalpy at 298.15 K (Hartree): -439.012207
Free energy at 298.15 K (Hartree): -439.051976
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1709.605599888
Atomization energy at 298.15 K (kcal/mol): -1720.966650333
Atomization enthalpy at 298.15 K (kcal/mol): -1731.042562346
Atomization free energy at 298.15 K (kcal/mol): -1586.19842493