Molecule SMILES: Cn1c(cnc1O)O
Rotational constants A, B, C (GHz): 3.49523, 2.13505, 1.33659
Dipole moment mu (Debye): 1.8185
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 854.6354
Zero-point vibrational energy (Hartree): 0.10751
Internal energy at 0 K (Hartree): -415.892539
Internal energy at 298.15 K (Hartree): -415.884545
Enthalpy at 298.15 K (Hartree): -415.883601
Free energy at 298.15 K (Hartree): -415.925405
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1384.870319897
Atomization energy at 298.15 K (kcal/mol): -1392.296261403
Atomization enthalpy at 298.15 K (kcal/mol): -1400.000816905
Atomization free energy at 298.15 K (kcal/mol): -1291.235936953