Molecule SMILES: CC(C)(c1cocn1)O
Rotational constants A, B, C (GHz): 3.21304, 1.2236, 1.09619
Dipole moment mu (Debye): 0.9074
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1162.7279
Zero-point vibrational energy (Hartree): 0.14656
Internal energy at 0 K (Hartree): -439.122124
Internal energy at 298.15 K (Hartree): -439.113212
Enthalpy at 298.15 K (Hartree): -439.112268
Free energy at 298.15 K (Hartree): -439.155647
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1773.3504741441
Atomization energy at 298.15 K (kcal/mol): -1783.755828382
Atomization enthalpy at 298.15 K (kcal/mol): -1793.831740395
Atomization free energy at 298.15 K (kcal/mol): -1651.252910469