Molecule SMILES: CCC(CC)C(=O)N
Rotational constants A, B, C (GHz): 2.17762, 1.57986, 1.1397
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1175.859
Zero-point vibrational energy (Hartree): 0.186933
Internal energy at 0 K (Hartree): -366.312956
Internal energy at 298.15 K (Hartree): -366.302437
Enthalpy at 298.15 K (Hartree): -366.301493
Free energy at 298.15 K (Hartree): -366.349456
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1932.9379355151
Atomization energy at 298.15 K (kcal/mol): -1945.0005410221
Atomization enthalpy at 298.15 K (kcal/mol): -1956.856068559
Atomization free energy at 298.15 K (kcal/mol): -1795.3496846661