Molecule SMILES: CCCC(O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.05641, 0.86492, 0.75474
Dipole moment mu (Debye): 1.8495
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1636.8131
Zero-point vibrational energy (Hartree): 0.215663
Internal energy at 0 K (Hartree): -405.529884
Internal energy at 298.15 K (Hartree): -405.518901
Enthalpy at 298.15 K (Hartree): -405.517957
Free energy at 298.15 K (Hartree): -405.566215
Heat capacity at 298.15 K (cal/mol K): 40.324
Atomization energy at 0 K (kcal/mol): -2164.871537005
Atomization energy at 298.15 K (kcal/mol): -2179.3092640771
Atomization enthalpy at 298.15 K (kcal/mol): -2192.94315212
Atomization free energy at 298.15 K (kcal/mol): -2004.679156958