Molecule SMILES: COc1cc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.33339, 1.10044, 0.93246
Dipole moment mu (Debye): 2.2191
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1242.7524
Zero-point vibrational energy (Hartree): 0.13768
Internal energy at 0 K (Hartree): -417.98406
Internal energy at 298.15 K (Hartree): -417.976153
Enthalpy at 298.15 K (Hartree): -417.975209
Free energy at 298.15 K (Hartree): -418.016937
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1674.785752987
Atomization energy at 298.15 K (kcal/mol): -1684.933201026
Atomization enthalpy at 298.15 K (kcal/mol): -1694.416117034
Atomization free energy at 298.15 K (kcal/mol): -1558.916216137