Molecule SMILES: CC1CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.40203, 1.58992, 1.17826
Dipole moment mu (Debye): 4.1418
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1075.674
Zero-point vibrational energy (Hartree): 0.137499
Internal energy at 0 K (Hartree): -455.209754
Internal energy at 298.15 K (Hartree): -455.2014
Enthalpy at 298.15 K (Hartree): -455.200456
Free energy at 298.15 K (Hartree): -455.243088
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1679.73491647
Atomization energy at 298.15 K (kcal/mol): -1689.601240477
Atomization enthalpy at 298.15 K (kcal/mol): -1699.084156485
Atomization free energy at 298.15 K (kcal/mol): -1563.896127561