Molecule SMILES: CC1NC(C=O)C11CO1
Rotational constants A, B, C (GHz): 2.43994, 1.37544, 1.0445
Dipole moment mu (Debye): 3.1086
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1181.8051
Zero-point vibrational energy (Hartree): 0.145426
Internal energy at 0 K (Hartree): -439.045887
Internal energy at 298.15 K (Hartree): -439.036893
Enthalpy at 298.15 K (Hartree): -439.035949
Free energy at 298.15 K (Hartree): -439.080386
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1725.511070511
Atomization energy at 298.15 K (kcal/mol): -1735.8649690111
Atomization enthalpy at 298.15 K (kcal/mol): -1745.940881024
Atomization free energy at 298.15 K (kcal/mol): -1604.02595562