Molecule SMILES: CC(C)NC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.93065, 0.78386, 0.76357
Dipole moment mu (Debye): 3.5963
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1618.2482
Zero-point vibrational energy (Hartree): 0.182187
Internal energy at 0 K (Hartree): -420.425273
Internal energy at 298.15 K (Hartree): -420.415109
Enthalpy at 298.15 K (Hartree): -420.414165
Free energy at 298.15 K (Hartree): -420.462475
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1950.965641576
Atomization energy at 298.15 K (kcal/mol): -1963.251012778
Atomization enthalpy at 298.15 K (kcal/mol): -1975.105912806
Atomization free energy at 298.15 K (kcal/mol): -1811.068157607