Molecule SMILES: CC(C)(C=O)NC=O
Rotational constants A, B, C (GHz): 4.03492, 1.30211, 1.2654
Dipole moment mu (Debye): 2.5276
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1014.3774
Zero-point vibrational energy (Hartree): 0.138888
Internal energy at 0 K (Hartree): -401.036348
Internal energy at 298.15 K (Hartree): -401.027
Enthalpy at 298.15 K (Hartree): -401.026056
Free energy at 298.15 K (Hartree): -401.070383
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1623.373313108
Atomization energy at 298.15 K (kcal/mol): -1632.615893169
Atomization enthalpy at 298.15 K (kcal/mol): -1642.099436686
Atomization free energy at 298.15 K (kcal/mol): -1510.724152446