Molecule SMILES: CNC(=O)OCC(C)O
Rotational constants A, B, C (GHz): 4.43299, 0.79469, 0.71306
Dipole moment mu (Debye): 4.1014
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1633.6698
Zero-point vibrational energy (Hartree): 0.169203
Internal energy at 0 K (Hartree): -477.470188
Internal energy at 298.15 K (Hartree): -477.45958
Enthalpy at 298.15 K (Hartree): -477.458636
Free energy at 298.15 K (Hartree): -477.507075
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -1854.7452940431
Atomization energy at 298.15 K (kcal/mol): -1865.862870996
Atomization enthalpy at 298.15 K (kcal/mol): -1877.124775019
Atomization free energy at 298.15 K (kcal/mol): -1721.1316852