Molecule SMILES: Cn1c(cc(n1)O)OC
Rotational constants A, B, C (GHz): 2.61268, 1.36557, 0.90714
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1248.9556
Zero-point vibrational energy (Hartree): 0.13587
Internal energy at 0 K (Hartree): -455.157678
Internal energy at 298.15 K (Hartree): -455.148466
Enthalpy at 298.15 K (Hartree): -455.147522
Free energy at 298.15 K (Hartree): -455.192518
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1647.0567577861
Atomization energy at 298.15 K (kcal/mol): -1656.3846790711
Atomization enthalpy at 298.15 K (kcal/mol): -1665.867595079
Atomization free energy at 298.15 K (kcal/mol): -1532.162997431