Molecule SMILES: CNC(=O)OCC1CC1
Rotational constants A, B, C (GHz): 5.4391, 0.67062, 0.62429
Dipole moment mu (Debye): 2.4515
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1829.1109
Zero-point vibrational energy (Hartree): 0.169976
Internal energy at 0 K (Hartree): -440.31539
Internal energy at 298.15 K (Hartree): -440.305099
Enthalpy at 298.15 K (Hartree): -440.304155
Free energy at 298.15 K (Hartree): -440.352904
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -1894.284008624
Atomization energy at 298.15 K (kcal/mol): -1905.601133439
Atomization enthalpy at 298.15 K (kcal/mol): -1916.863037462
Atomization free energy at 298.15 K (kcal/mol): -1761.319871596