Molecule SMILES: CC(C)c1ncco1
Rotational constants A, B, C (GHz): 4.37113, 1.57949, 1.27029
Dipole moment mu (Debye): 1.2727
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 981.9546
Zero-point vibrational energy (Hartree): 0.142711
Internal energy at 0 K (Hartree): -363.907633
Internal energy at 298.15 K (Hartree): -363.899821
Enthalpy at 298.15 K (Hartree): -363.898877
Free energy at 298.15 K (Hartree): -363.940497
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1679.279344936
Atomization energy at 298.15 K (kcal/mol): -1689.48640633
Atomization enthalpy at 298.15 K (kcal/mol): -1698.969949847
Atomization free energy at 298.15 K (kcal/mol): -1566.151394907