Molecule SMILES: CNC(=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.57354, 0.72111, 0.63016
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1735.4699
Zero-point vibrational energy (Hartree): 0.145005
Internal energy at 0 K (Hartree): -476.265038
Internal energy at 298.15 K (Hartree): -476.254386
Enthalpy at 298.15 K (Hartree): -476.253442
Free energy at 298.15 K (Hartree): -476.302228
Heat capacity at 298.15 K (cal/mol K): 35.713
Atomization energy at 0 K (kcal/mol): -1726.3544426071
Atomization energy at 298.15 K (kcal/mol): -1735.6673036761
Atomization enthalpy at 298.15 K (kcal/mol): -1745.743215689
Atomization free energy at 298.15 K (kcal/mol): -1606.301930763