Molecule SMILES: CC(=O)C1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.18185, 1.49716, 1.31911
Dipole moment mu (Debye): 2.5156
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1083.8364
Zero-point vibrational energy (Hartree): 0.145641
Internal energy at 0 K (Hartree): -439.133113
Internal energy at 298.15 K (Hartree): -439.123559
Enthalpy at 298.15 K (Hartree): -439.122615
Free energy at 298.15 K (Hartree): -439.167681
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1780.2461705451
Atomization energy at 298.15 K (kcal/mol): -1790.248664005
Atomization enthalpy at 298.15 K (kcal/mol): -1800.324576018
Atomization free energy at 298.15 K (kcal/mol): -1658.8043537751