Molecule SMILES: CCNC(=O)CC1CO1
Rotational constants A, B, C (GHz): 2.85912, 0.92137, 0.75176
Dipole moment mu (Debye): 2.969
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1557.1999
Zero-point vibrational energy (Hartree): 0.169983
Internal energy at 0 K (Hartree): -440.30091
Internal energy at 298.15 K (Hartree): -440.290947
Enthalpy at 298.15 K (Hartree): -440.290003
Free energy at 298.15 K (Hartree): -440.337811
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1885.197678304
Atomization energy at 298.15 K (kcal/mol): -1896.720626071
Atomization enthalpy at 298.15 K (kcal/mol): -1907.982530094
Atomization free energy at 298.15 K (kcal/mol): -1751.848878259