Molecule SMILES: CNC(=O)C1COCO1
Rotational constants A, B, C (GHz): 3.37755, 1.09885, 0.9155
Dipole moment mu (Debye): 2.7199
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1287.9742
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -476.250236
Internal energy at 298.15 K (Hartree): -476.241131
Enthalpy at 298.15 K (Hartree): -476.240187
Free energy at 298.15 K (Hartree): -476.28574
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1717.066054389
Atomization energy at 298.15 K (kcal/mol): -1727.349671881
Atomization enthalpy at 298.15 K (kcal/mol): -1737.425583894
Atomization free energy at 298.15 K (kcal/mol): -1595.955562371