Molecule SMILES: CCC(C)CNC(C)=O
Rotational constants A, B, C (GHz): 4.12071, 0.65468, 0.64696
Dipole moment mu (Debye): 3.4425
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1896.8646
Zero-point vibrational energy (Hartree): 0.215055
Internal energy at 0 K (Hartree): -405.599833
Internal energy at 298.15 K (Hartree): -405.58807
Enthalpy at 298.15 K (Hartree): -405.587126
Free energy at 298.15 K (Hartree): -405.63892
Heat capacity at 298.15 K (cal/mol K): 41.015
Atomization energy at 0 K (kcal/mol): -2208.765164046
Atomization energy at 298.15 K (kcal/mol): -2222.7134340981
Atomization enthalpy at 298.15 K (kcal/mol): -2236.347322141
Atomization free energy at 298.15 K (kcal/mol): -2050.302198803