Molecule SMILES: COc1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 4.05263, 1.24707, 0.9712
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1199.0254
Zero-point vibrational energy (Hartree): 0.137844
Internal energy at 0 K (Hartree): -417.997392
Internal energy at 298.15 K (Hartree): -417.989436
Enthalpy at 298.15 K (Hartree): -417.988491
Free energy at 298.15 K (Hartree): -418.030487
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1683.1517029751
Atomization energy at 298.15 K (kcal/mol): -1693.268403073
Atomization enthalpy at 298.15 K (kcal/mol): -1702.750691572
Atomization free energy at 298.15 K (kcal/mol): -1567.4189630871