Molecule SMILES: CCNC(=O)CCOC
Rotational constants A, B, C (GHz): 5.06631, 0.54821, 0.53568
Dipole moment mu (Debye): 2.5953
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 2170.3502
Zero-point vibrational energy (Hartree): 0.191917
Internal energy at 0 K (Hartree): -441.513439
Internal energy at 298.15 K (Hartree): -441.502013
Enthalpy at 298.15 K (Hartree): -441.501069
Free energy at 298.15 K (Hartree): -441.552946
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -2018.2189186511
Atomization energy at 298.15 K (kcal/mol): -2030.600926239
Atomization enthalpy at 298.15 K (kcal/mol): -2043.048822272
Atomization free energy at 298.15 K (kcal/mol): -1873.134445288