Molecule SMILES: COC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 5.48184, 0.67677, 0.63199
Dipole moment mu (Debye): 0.7581
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1754.1948
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -476.236241
Internal energy at 298.15 K (Hartree): -476.226376
Enthalpy at 298.15 K (Hartree): -476.225432
Free energy at 298.15 K (Hartree): -476.27322
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1708.2840659341
Atomization energy at 298.15 K (kcal/mol): -1718.090776586
Atomization enthalpy at 298.15 K (kcal/mol): -1728.166688599
Atomization free energy at 298.15 K (kcal/mol): -1588.099149691