Molecule SMILES: CCC1NC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.60593, 1.09464, 0.96324
Dipole moment mu (Debye): 2.4385
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1387.7105
Zero-point vibrational energy (Hartree): 0.191597
Internal energy at 0 K (Hartree): -404.361524
Internal energy at 298.15 K (Hartree): -404.351037
Enthalpy at 298.15 K (Hartree): -404.350093
Free energy at 298.15 K (Hartree): -404.397073
Heat capacity at 298.15 K (cal/mol K): 38.248
Atomization energy at 0 K (kcal/mol): -2059.566741679
Atomization energy at 298.15 K (kcal/mol): -2072.5386077271
Atomization enthalpy at 298.15 K (kcal/mol): -2084.98650376
Atomization free energy at 298.15 K (kcal/mol): -1912.254611366