Molecule SMILES: CCC(C)(CC)C(=O)N
Rotational constants A, B, C (GHz): 1.9086, 1.28729, 1.15467
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1302.2141
Zero-point vibrational energy (Hartree): 0.214754
Internal energy at 0 K (Hartree): -405.596656
Internal energy at 298.15 K (Hartree): -405.584971
Enthalpy at 298.15 K (Hartree): -405.584027
Free energy at 298.15 K (Hartree): -405.634002
Heat capacity at 298.15 K (cal/mol K): 42.539
Atomization energy at 0 K (kcal/mol): -2206.7715679531
Atomization energy at 298.15 K (kcal/mol): -2220.7687837071
Atomization enthalpy at 298.15 K (kcal/mol): -2234.40267175
Atomization free energy at 298.15 K (kcal/mol): -2047.2161095411