Molecule SMILES: CCC1NC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.21842, 1.20019, 0.87551
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1351.2508
Zero-point vibrational energy (Hartree): 0.145151
Internal energy at 0 K (Hartree): -439.085356
Internal energy at 298.15 K (Hartree): -439.075764
Enthalpy at 298.15 K (Hartree): -439.07482
Free energy at 298.15 K (Hartree): -439.120316
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1750.278223232
Atomization energy at 298.15 K (kcal/mol): -1760.25687135
Atomization enthalpy at 298.15 K (kcal/mol): -1770.332783363
Atomization free energy at 298.15 K (kcal/mol): -1629.08238999