Molecule SMILES: CNC(=O)CCOC
Rotational constants A, B, C (GHz): 7.5203, 0.75714, 0.70956
Dipole moment mu (Debye): 2.5996
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1610.1742
Zero-point vibrational energy (Hartree): 0.163475
Internal energy at 0 K (Hartree): -402.222232
Internal energy at 298.15 K (Hartree): -402.212025
Enthalpy at 298.15 K (Hartree): -402.211081
Free energy at 298.15 K (Hartree): -402.259099
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1739.6745761501
Atomization energy at 298.15 K (kcal/mol): -1750.155231468
Atomization enthalpy at 298.15 K (kcal/mol): -1760.824766995
Atomization free energy at 298.15 K (kcal/mol): -1615.431559204