Molecule SMILES: C(CO)c1nc(on1)N
Rotational constants A, B, C (GHz): 4.84111, 0.80982, 0.72651
Dipole moment mu (Debye): 4.1503
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1502.1493
Zero-point vibrational energy (Hartree): 0.124863
Internal energy at 0 K (Hartree): -471.211478
Internal energy at 298.15 K (Hartree): -471.202721
Enthalpy at 298.15 K (Hartree): -471.201777
Free energy at 298.15 K (Hartree): -471.245714
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1532.212570642
Atomization energy at 298.15 K (kcal/mol): -1540.936828269
Atomization enthalpy at 298.15 K (kcal/mol): -1549.826748272
Atomization free energy at 298.15 K (kcal/mol): -1423.317168818