Molecule SMILES: CCC(N)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.3331, 0.85091, 0.73844
Dipole moment mu (Debye): 4.6379
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1559.4152
Zero-point vibrational energy (Hartree): 0.157951
Internal energy at 0 K (Hartree): -456.390981
Internal energy at 298.15 K (Hartree): -456.380564
Enthalpy at 298.15 K (Hartree): -456.37962
Free energy at 298.15 K (Hartree): -456.427349
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1793.1138700991
Atomization energy at 298.15 K (kcal/mol): -1803.462748527
Atomization enthalpy at 298.15 K (kcal/mol): -1814.131656545
Atomization free energy at 298.15 K (kcal/mol): -1665.807981724