Molecule SMILES: c1cnc-2ccocc12
Rotational constants A, B, C (GHz): 4.0243, 1.66865, 1.17955
Dipole moment mu (Debye): 3.1049
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 954.6738
Zero-point vibrational energy (Hartree): 0.105051
Internal energy at 0 K (Hartree): -399.600442
Internal energy at 298.15 K (Hartree): -399.594514
Enthalpy at 298.15 K (Hartree): -399.59357
Free energy at 298.15 K (Hartree): -399.630596
Heat capacity at 298.15 K (cal/mol K): 24.112
Atomization energy at 0 K (kcal/mol): -1583.351416597
Atomization energy at 298.15 K (kcal/mol): -1592.075674224
Atomization enthalpy at 298.15 K (kcal/mol): -1599.779602217
Atomization free energy at 298.15 K (kcal/mol): -1486.137722317