Molecule SMILES: Cc1nc(c(o1)OC)O
Rotational constants A, B, C (GHz): 2.4909, 1.40133, 0.94392
Dipole moment mu (Debye): 1.8491
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1229.4557
Zero-point vibrational energy (Hartree): 0.122645
Internal energy at 0 K (Hartree): -475.047852
Internal energy at 298.15 K (Hartree): -475.038632
Enthalpy at 298.15 K (Hartree): -475.037688
Free energy at 298.15 K (Hartree): -475.082529
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1590.410892847
Atomization energy at 298.15 K (kcal/mol): -1598.8452413161
Atomization enthalpy at 298.15 K (kcal/mol): -1607.7351613191
Atomization free energy at 298.15 K (kcal/mol): -1482.1524126581