Molecule SMILES: C1COc2c1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.3692, 1.52869, 1.06635
Dipole moment mu (Debye): 1.7015
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1051.6285
Zero-point vibrational energy (Hartree): 0.115562
Internal energy at 0 K (Hartree): -453.954316
Internal energy at 298.15 K (Hartree): -453.94689
Enthalpy at 298.15 K (Hartree): -453.945946
Free energy at 298.15 K (Hartree): -453.986559
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1519.787892442
Atomization energy at 298.15 K (kcal/mol): -1528.459439313
Atomization enthalpy at 298.15 K (kcal/mol): -1536.756363311
Atomization free energy at 298.15 K (kcal/mol): -1416.635452986