Molecule SMILES: C1COc2c1c([nH]n2)O
Rotational constants A, B, C (GHz): 3.35102, 1.53883, 1.07093
Dipole moment mu (Debye): 4.3489
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1047.5941
Zero-point vibrational energy (Hartree): 0.115194
Internal energy at 0 K (Hartree): -453.952735
Internal energy at 298.15 K (Hartree): -453.945177
Enthalpy at 298.15 K (Hartree): -453.944233
Free energy at 298.15 K (Hartree): -453.984841
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1518.7958007131
Atomization energy at 298.15 K (kcal/mol): -1527.3845163961
Atomization enthalpy at 298.15 K (kcal/mol): -1535.6814403941
Atomization free energy at 298.15 K (kcal/mol): -1415.557392524