Molecule SMILES: C1CC(C1)CC(=O)N
Rotational constants A, B, C (GHz): 4.96505, 1.06749, 1.00903
Dipole moment mu (Debye): 3.3329
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1217.5767
Zero-point vibrational energy (Hartree): 0.165407
Internal energy at 0 K (Hartree): -365.092511
Internal energy at 298.15 K (Hartree): -365.083622
Enthalpy at 298.15 K (Hartree): -365.082678
Free energy at 298.15 K (Hartree): -365.127899
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1794.949333924
Atomization energy at 298.15 K (kcal/mol): -1806.257673613
Atomization enthalpy at 298.15 K (kcal/mol): -1816.92720914
Atomization free energy at 298.15 K (kcal/mol): -1670.034254839