Molecule SMILES: C(CO)c1nc(no1)N
Rotational constants A, B, C (GHz): 4.74888, 0.82813, 0.71659
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1503.9755
Zero-point vibrational energy (Hartree): 0.124642
Internal energy at 0 K (Hartree): -471.208501
Internal energy at 298.15 K (Hartree): -471.199612
Enthalpy at 298.15 K (Hartree): -471.198668
Free energy at 298.15 K (Hartree): -471.243981
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1530.344476349
Atomization energy at 298.15 K (kcal/mol): -1538.985902788
Atomization enthalpy at 298.15 K (kcal/mol): -1547.875822791
Atomization free energy at 298.15 K (kcal/mol): -1422.229695721