Molecule SMILES: CN(C)c1c(cco1)O
Rotational constants A, B, C (GHz): 2.56284, 1.38566, 1.09878
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1167.2482
Zero-point vibrational energy (Hartree): 0.147156
Internal energy at 0 K (Hartree): -439.093817
Internal energy at 298.15 K (Hartree): -439.084873
Enthalpy at 298.15 K (Hartree): -439.083929
Free energy at 298.15 K (Hartree): -439.127581
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1755.587576881
Atomization energy at 298.15 K (kcal/mol): -1765.9728508311
Atomization enthalpy at 298.15 K (kcal/mol): -1776.048762844
Atomization free energy at 298.15 K (kcal/mol): -1633.641242875