Molecule SMILES: COc1ccc2n1CC2
Rotational constants A, B, C (GHz): 3.68715, 1.2954, 0.97932
Dipole moment mu (Debye): 1.0592
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1204.4424
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -401.936405
Internal energy at 298.15 K (Hartree): -401.928246
Enthalpy at 298.15 K (Hartree): -401.927302
Free energy at 298.15 K (Hartree): -401.969613
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1793.485982936
Atomization energy at 298.15 K (kcal/mol): -1804.36447896
Atomization enthalpy at 298.15 K (kcal/mol): -1814.440390973
Atomization free energy at 298.15 K (kcal/mol): -1671.4467775981