Molecule SMILES: CC12NC1C1C(O)C21C
Rotational constants A, B, C (GHz): 2.25209, 1.76865, 1.31238
Dipole moment mu (Debye): 3.7013
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1065.5266
Zero-point vibrational energy (Hartree): 0.169899
Internal energy at 0 K (Hartree): -403.069172
Internal energy at 298.15 K (Hartree): -403.06059
Enthalpy at 298.15 K (Hartree): -403.059646
Free energy at 298.15 K (Hartree): -403.101609
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1876.455850425
Atomization energy at 298.15 K (kcal/mol): -1888.8460156301
Atomization enthalpy at 298.15 K (kcal/mol): -1900.107919653
Atomization free energy at 298.15 K (kcal/mol): -1740.561873876