Molecule SMILES: CCCNC(=O)CO
Rotational constants A, B, C (GHz): 6.75951, 0.77382, 0.73528
Dipole moment mu (Debye): 4.465
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1571.1617
Zero-point vibrational energy (Hartree): 0.163447
Internal energy at 0 K (Hartree): -402.224308
Internal energy at 298.15 K (Hartree): -402.214065
Enthalpy at 298.15 K (Hartree): -402.21312
Free energy at 298.15 K (Hartree): -402.261645
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1740.977284834
Atomization energy at 298.15 K (kcal/mol): -1751.435349828
Atomization enthalpy at 298.15 K (kcal/mol): -1762.104257846
Atomization free energy at 298.15 K (kcal/mol): -1617.029197118