Molecule SMILES: CC(=O)N(C)CC1CC1
Rotational constants A, B, C (GHz): 2.80915, 1.06062, 0.88057
Dipole moment mu (Debye): 3.4344
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1423.1275
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -404.367228
Internal energy at 298.15 K (Hartree): -404.35683
Enthalpy at 298.15 K (Hartree): -404.355886
Free energy at 298.15 K (Hartree): -404.40378
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -2063.146053015
Atomization energy at 298.15 K (kcal/mol): -2076.1737673641
Atomization enthalpy at 298.15 K (kcal/mol): -2088.621663397
Atomization free energy at 298.15 K (kcal/mol): -1916.463314229