Molecule SMILES: CC12NC(C1O)C21CO1
Rotational constants A, B, C (GHz): 2.85426, 1.44566, 1.26447
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1056.1387
Zero-point vibrational energy (Hartree): 0.147014
Internal energy at 0 K (Hartree): -438.989387
Internal energy at 298.15 K (Hartree): -438.98127
Enthalpy at 298.15 K (Hartree): -438.980326
Free energy at 298.15 K (Hartree): -439.021663
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1690.0568120111
Atomization energy at 298.15 K (kcal/mol): -1700.961035904
Atomization enthalpy at 298.15 K (kcal/mol): -1711.036947917
Atomization free energy at 298.15 K (kcal/mol): -1567.176744613