Molecule SMILES: Cn1cc2c(n1)COC2
Rotational constants A, B, C (GHz): 4.86895, 1.20562, 0.98445
Dipole moment mu (Debye): 3.2604
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1176.9453
Zero-point vibrational energy (Hartree): 0.138296
Internal energy at 0 K (Hartree): -418.016735
Internal energy at 298.15 K (Hartree): -418.008799
Enthalpy at 298.15 K (Hartree): -418.007855
Free energy at 298.15 K (Hartree): -418.050442
Heat capacity at 298.15 K (cal/mol K): 28.343
Atomization energy at 0 K (kcal/mol): -1695.289609562
Atomization energy at 298.15 K (kcal/mol): -1705.4188598401
Atomization enthalpy at 298.15 K (kcal/mol): -1714.901775848
Atomization free energy at 298.15 K (kcal/mol): -1579.940905182