Molecule SMILES: c1c2c(n[nH]1)COC2
Rotational constants A, B, C (GHz): 5.01238, 2.02383, 1.4683
Dipole moment mu (Debye): 3.0317
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 795.2331
Zero-point vibrational energy (Hartree): 0.110836
Internal energy at 0 K (Hartree): -378.728035
Internal energy at 298.15 K (Hartree): -378.72185
Enthalpy at 298.15 K (Hartree): -378.720906
Free energy at 298.15 K (Hartree): -378.759025
Heat capacity at 298.15 K (cal/mol K): 22.908
Atomization energy at 0 K (kcal/mol): -1418.318432124
Atomization energy at 298.15 K (kcal/mol): -1426.8801649201
Atomization enthalpy at 298.15 K (kcal/mol): -1434.584720422
Atomization free energy at 298.15 K (kcal/mol): -1323.762865968