Molecule SMILES: CC1NC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.63303, 2.30732, 1.4269
Dipole moment mu (Debye): 4.3072
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 875.2968
Zero-point vibrational energy (Hartree): 0.117905
Internal energy at 0 K (Hartree): -399.794792
Internal energy at 298.15 K (Hartree): -399.787117
Enthalpy at 298.15 K (Hartree): -399.786173
Free energy at 298.15 K (Hartree): -399.826867
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1472.137369018
Atomization energy at 298.15 K (kcal/mol): -1480.652666148
Atomization enthalpy at 298.15 K (kcal/mol): -1488.950217655
Atomization free energy at 298.15 K (kcal/mol): -1371.629252488