Molecule SMILES: CC(=O)CC1CN1
Rotational constants A, B, C (GHz): 5.81495, 1.59429, 1.35508
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 887.9112
Zero-point vibrational energy (Hartree): 0.135744
Internal energy at 0 K (Hartree): -325.766945
Internal energy at 298.15 K (Hartree): -325.759193
Enthalpy at 298.15 K (Hartree): -325.758249
Free energy at 298.15 K (Hartree): -325.799808
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1494.8444096921
Atomization energy at 298.15 K (kcal/mol): -1504.199941373
Atomization enthalpy at 298.15 K (kcal/mol): -1513.091116394
Atomization free energy at 298.15 K (kcal/mol): -1390.842950559