Molecule SMILES: CC(C)(CO)NC(=O)N
Rotational constants A, B, C (GHz): 3.21563, 0.93345, 0.86525
Dipole moment mu (Debye): 3.3165
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1418.3683
Zero-point vibrational energy (Hartree): 0.180818
Internal energy at 0 K (Hartree): -457.584841
Internal energy at 298.15 K (Hartree): -457.574045
Enthalpy at 298.15 K (Hartree): -457.573101
Free energy at 298.15 K (Hartree): -457.620145
Heat capacity at 298.15 K (cal/mol K): 40.189
Atomization energy at 0 K (kcal/mol): -1914.420144925
Atomization energy at 298.15 K (kcal/mol): -1926.30830293
Atomization enthalpy at 298.15 K (kcal/mol): -1938.1632029581
Atomization free energy at 298.15 K (kcal/mol): -1773.075625202