Molecule SMILES: NC(=O)CC1CO1
Rotational constants A, B, C (GHz): 6.61115, 1.67245, 1.42544
Dipole moment mu (Debye): 3.1767
Isotropic polarizability alpha (Bohr^3): 53.99
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 818.7639
Zero-point vibrational energy (Hartree): 0.113328
Internal energy at 0 K (Hartree): -361.725394
Internal energy at 298.15 K (Hartree): -361.718223
Enthalpy at 298.15 K (Hartree): -361.717279
Free energy at 298.15 K (Hartree): -361.757171
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1332.437550384
Atomization energy at 298.15 K (kcal/mol): -1340.379931797
Atomization enthalpy at 298.15 K (kcal/mol): -1348.085114808
Atomization free energy at 298.15 K (kcal/mol): -1240.869554577