Molecule SMILES: CC(C)C1NC(=O)C1C
Rotational constants A, B, C (GHz): 2.60706, 1.12249, 0.99572
Dipole moment mu (Debye): 3.7394
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1333.7035
Zero-point vibrational energy (Hartree): 0.192681
Internal energy at 0 K (Hartree): -404.38265
Internal energy at 298.15 K (Hartree): -404.372291
Enthalpy at 298.15 K (Hartree): -404.371347
Free energy at 298.15 K (Hartree): -404.418356
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -2072.8234968131
Atomization energy at 298.15 K (kcal/mol): -2085.8756840131
Atomization enthalpy at 298.15 K (kcal/mol): -2098.323580046
Atomization free energy at 298.15 K (kcal/mol): -1925.6098854131