Molecule SMILES: CC(C)Oc1ncco1
Rotational constants A, B, C (GHz): 4.30506, 0.99882, 0.89726
Dipole moment mu (Debye): 0.5099
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1338.8902
Zero-point vibrational energy (Hartree): 0.147337
Internal energy at 0 K (Hartree): -439.124923
Internal energy at 298.15 K (Hartree): -439.116241
Enthalpy at 298.15 K (Hartree): -439.115297
Free energy at 298.15 K (Hartree): -439.158817
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1775.1068718351
Atomization energy at 298.15 K (kcal/mol): -1785.656553143
Atomization enthalpy at 298.15 K (kcal/mol): -1795.732465156
Atomization free energy at 298.15 K (kcal/mol): -1653.242113999