Molecule SMILES: COc1cnn2c1CC2
Rotational constants A, B, C (GHz): 3.94988, 1.2395, 0.96075
Dipole moment mu (Debye): 1.8144
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1208.4032
Zero-point vibrational energy (Hartree): 0.137797
Internal energy at 0 K (Hartree): -417.972119
Internal energy at 298.15 K (Hartree): -417.964195
Enthalpy at 298.15 K (Hartree): -417.963251
Free energy at 298.15 K (Hartree): -418.0053
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1667.2926680181
Atomization energy at 298.15 K (kcal/mol): -1677.4294484041
Atomization enthalpy at 298.15 K (kcal/mol): -1686.912364412
Atomization free energy at 298.15 K (kcal/mol): -1551.613893904