Molecule SMILES: OCC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 2.61847, 1.45129, 1.22336
Dipole moment mu (Debye): 3.6189
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1057.9523
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -455.163248
Internal energy at 298.15 K (Hartree): -455.155092
Enthalpy at 298.15 K (Hartree): -455.154148
Free energy at 298.15 K (Hartree): -455.196549
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1650.5519829161
Atomization energy at 298.15 K (kcal/mol): -1660.5425537051
Atomization enthalpy at 298.15 K (kcal/mol): -1670.0254697131
Atomization free energy at 298.15 K (kcal/mol): -1534.6924862101