Molecule SMILES: CCNC(=O)OCCO
Rotational constants A, B, C (GHz): 3.78331, 0.68248, 0.62404
Dipole moment mu (Debye): 2.7237
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1845.5426
Zero-point vibrational energy (Hartree): 0.169344
Internal energy at 0 K (Hartree): -477.463943
Internal energy at 298.15 K (Hartree): -477.453137
Enthalpy at 298.15 K (Hartree): -477.452193
Free energy at 298.15 K (Hartree): -477.502603
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -1850.826500338
Atomization energy at 298.15 K (kcal/mol): -1861.819830509
Atomization enthalpy at 298.15 K (kcal/mol): -1873.0817345321
Atomization free energy at 298.15 K (kcal/mol): -1718.325464952