Molecule SMILES: CCC1(CO)CC(=O)N1
Rotational constants A, B, C (GHz): 2.48597, 1.18002, 0.94993
Dipole moment mu (Debye): 4.3228
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1300.5288
Zero-point vibrational energy (Hartree): 0.169283
Internal energy at 0 K (Hartree): -440.309656
Internal energy at 298.15 K (Hartree): -440.299743
Enthalpy at 298.15 K (Hartree): -440.298799
Free energy at 298.15 K (Hartree): -440.344987
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1890.6858720181
Atomization energy at 298.15 K (kcal/mol): -1902.240195235
Atomization enthalpy at 298.15 K (kcal/mol): -1913.502099258
Atomization free energy at 298.15 K (kcal/mol): -1756.351882843