Molecule SMILES: CCNC(=O)OC
Rotational constants A, B, C (GHz): 7.06321, 1.36106, 1.27189
Dipole moment mu (Debye): 2.2518
Isotropic polarizability alpha (Bohr^3): 58.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 985.298
Zero-point vibrational energy (Hartree): 0.135762
Internal energy at 0 K (Hartree): -362.960595
Internal energy at 298.15 K (Hartree): -362.951948
Enthalpy at 298.15 K (Hartree): -362.951004
Free energy at 298.15 K (Hartree): -362.994963
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1479.685674779
Atomization energy at 298.15 K (kcal/mol): -1488.478958396
Atomization enthalpy at 298.15 K (kcal/mol): -1497.370133417
Atomization free energy at 298.15 K (kcal/mol): -1376.372593019