Molecule SMILES: CCC(C=O)(C=O)NC
Rotational constants A, B, C (GHz): 1.91894, 1.38399, 1.17443
Dipole moment mu (Debye): 1.8778
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1214.4202
Zero-point vibrational energy (Hartree): 0.166966
Internal energy at 0 K (Hartree): -440.288168
Internal energy at 298.15 K (Hartree): -440.277394
Enthalpy at 298.15 K (Hartree): -440.27645
Free energy at 298.15 K (Hartree): -440.324023
Heat capacity at 298.15 K (cal/mol K): 37.677
Atomization energy at 0 K (kcal/mol): -1877.201958626
Atomization energy at 298.15 K (kcal/mol): -1888.2159965941
Atomization enthalpy at 298.15 K (kcal/mol): -1899.477900617
Atomization free energy at 298.15 K (kcal/mol): -1743.196784167