Molecule SMILES: Cc1c(oc(c1O)N)C
Rotational constants A, B, C (GHz): 2.22917, 1.60487, 0.94791
Dipole moment mu (Debye): 0.671
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1228.4203
Zero-point vibrational energy (Hartree): 0.145701
Internal energy at 0 K (Hartree): -439.118219
Internal energy at 298.15 K (Hartree): -439.108098
Enthalpy at 298.15 K (Hartree): -439.107154
Free energy at 298.15 K (Hartree): -439.153018
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -1770.9000514991
Atomization energy at 298.15 K (kcal/mol): -1780.546747356
Atomization enthalpy at 298.15 K (kcal/mol): -1790.622659369
Atomization free energy at 298.15 K (kcal/mol): -1649.603189308