Molecule SMILES: OC1C(=O)NCC11CO1
Rotational constants A, B, C (GHz): 2.83613, 1.55303, 1.11516
Dipole moment mu (Debye): 3.2931
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1049.685
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -475.03656
Internal energy at 298.15 K (Hartree): -475.028617
Enthalpy at 298.15 K (Hartree): -475.027673
Free energy at 298.15 K (Hartree): -475.069176
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1583.3250612191
Atomization energy at 298.15 K (kcal/mol): -1592.560738681
Atomization enthalpy at 298.15 K (kcal/mol): -1601.450658684
Atomization free energy at 298.15 K (kcal/mol): -1473.773284981