Molecule SMILES: CC(C)(C(=O)NC=O)N
Rotational constants A, B, C (GHz): 3.06544, 1.0101, 0.9135
Dipole moment mu (Debye): 4.7526
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1347.5571
Zero-point vibrational energy (Hartree): 0.156851
Internal energy at 0 K (Hartree): -456.39234
Internal energy at 298.15 K (Hartree): -456.381791
Enthalpy at 298.15 K (Hartree): -456.380846
Free energy at 298.15 K (Hartree): -456.428589
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1793.96665483
Atomization energy at 298.15 K (kcal/mol): -1804.2327020701
Atomization enthalpy at 298.15 K (kcal/mol): -1814.900982579
Atomization free energy at 298.15 K (kcal/mol): -1666.586092884