Molecule SMILES: Cn1c(cnc1O)OC
Rotational constants A, B, C (GHz): 3.14864, 1.31573, 0.98712
Dipole moment mu (Debye): 2.5525
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1182.9914
Zero-point vibrational energy (Hartree): 0.13567
Internal energy at 0 K (Hartree): -455.169463
Internal energy at 298.15 K (Hartree): -455.160123
Enthalpy at 298.15 K (Hartree): -455.159178
Free energy at 298.15 K (Hartree): -455.204674
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1654.4519513511
Atomization energy at 298.15 K (kcal/mol): -1663.6995514841
Atomization enthalpy at 298.15 K (kcal/mol): -1673.1818399831
Atomization free energy at 298.15 K (kcal/mol): -1539.790996835