Molecule SMILES: Cn1c(c(cn1)O)OC
Rotational constants A, B, C (GHz): 1.97407, 1.92701, 1.03943
Dipole moment mu (Debye): 3.6409
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1134.8835
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -455.139452
Internal energy at 298.15 K (Hartree): -455.129949
Enthalpy at 298.15 K (Hartree): -455.129004
Free energy at 298.15 K (Hartree): -455.174793
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1635.6197787521
Atomization energy at 298.15 K (kcal/mol): -1644.765094918
Atomization enthalpy at 298.15 K (kcal/mol): -1654.2473834171
Atomization free energy at 298.15 K (kcal/mol): -1521.0404004061