Molecule SMILES: CC(CO)(CO)NC=O
Rotational constants A, B, C (GHz): 2.48587, 1.16589, 1.01642
Dipole moment mu (Debye): 2.9993
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1253.2614
Zero-point vibrational energy (Hartree): 0.169297
Internal energy at 0 K (Hartree): -477.437433
Internal energy at 298.15 K (Hartree): -477.427014
Enthalpy at 298.15 K (Hartree): -477.42607
Free energy at 298.15 K (Hartree): -477.472676
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -1834.1912367481
Atomization energy at 298.15 K (kcal/mol): -1845.427412902
Atomization enthalpy at 298.15 K (kcal/mol): -1856.689316925
Atomization free energy at 298.15 K (kcal/mol): -1699.5460031091