Molecule SMILES: C1CNCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.98018, 2.20227, 1.3354
Dipole moment mu (Debye): 4.9761
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 879.4472
Zero-point vibrational energy (Hartree): 0.119682
Internal energy at 0 K (Hartree): -399.819729
Internal energy at 298.15 K (Hartree): -399.812549
Enthalpy at 298.15 K (Hartree): -399.811605
Free energy at 298.15 K (Hartree): -399.851786
Heat capacity at 298.15 K (cal/mol K): 26.389
Atomization energy at 0 K (kcal/mol): -1487.785560951
Atomization energy at 298.15 K (kcal/mol): -1496.611475036
Atomization enthalpy at 298.15 K (kcal/mol): -1504.909026543
Atomization free energy at 298.15 K (kcal/mol): -1387.266149259