Molecule SMILES: CCC(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.34783, 0.94062, 0.73028
Dipole moment mu (Debye): 3.1489
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1577.7426
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -440.327189
Internal energy at 298.15 K (Hartree): -440.316734
Enthalpy at 298.15 K (Hartree): -440.31579
Free energy at 298.15 K (Hartree): -440.364519
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1901.687987315
Atomization energy at 298.15 K (kcal/mol): -1912.9022006541
Atomization enthalpy at 298.15 K (kcal/mol): -1924.164104677
Atomization free energy at 298.15 K (kcal/mol): -1768.608388631