Molecule SMILES: COC(C)CCNC=O
Rotational constants A, B, C (GHz): 3.38485, 0.68156, 0.61887
Dipole moment mu (Debye): 2.9988
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1858.6459
Zero-point vibrational energy (Hartree): 0.191968
Internal energy at 0 K (Hartree): -441.507404
Internal energy at 298.15 K (Hartree): -441.496204
Enthalpy at 298.15 K (Hartree): -441.49526
Free energy at 298.15 K (Hartree): -441.545596
Heat capacity at 298.15 K (cal/mol K): 38.485
Atomization energy at 0 K (kcal/mol): -2014.4319018361
Atomization energy at 298.15 K (kcal/mol): -2026.955726458
Atomization enthalpy at 298.15 K (kcal/mol): -2039.403622491
Atomization free energy at 298.15 K (kcal/mol): -1868.522254138