Molecule SMILES: CC(C)(C)c1ncco1
Rotational constants A, B, C (GHz): 3.08806, 1.27606, 1.12836
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1182.4065
Zero-point vibrational energy (Hartree): 0.170327
Internal energy at 0 K (Hartree): -403.197011
Internal energy at 298.15 K (Hartree): -403.187879
Enthalpy at 298.15 K (Hartree): -403.186934
Free energy at 298.15 K (Hartree): -403.231017
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1956.675973476
Atomization energy at 298.15 K (kcal/mol): -1968.7210087311
Atomization enthalpy at 298.15 K (kcal/mol): -1979.982285245
Atomization free energy at 298.15 K (kcal/mol): -1821.7665585481