Molecule SMILES: O=C1CCOCC2NC12
Rotational constants A, B, C (GHz): 2.30649, 1.7747, 1.21311
Dipole moment mu (Debye): 2.3769
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1044.5103
Zero-point vibrational energy (Hartree): 0.149733
Internal energy at 0 K (Hartree): -439.075649
Internal energy at 298.15 K (Hartree): -439.068049
Enthalpy at 298.15 K (Hartree): -439.067105
Free energy at 298.15 K (Hartree): -439.107839
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1744.1869933691
Atomization energy at 298.15 K (kcal/mol): -1755.415639415
Atomization enthalpy at 298.15 K (kcal/mol): -1765.4915514281
Atomization free energy at 298.15 K (kcal/mol): -1621.2529601971