Molecule SMILES: Cc1cc(co1)N2CC2
Rotational constants A, B, C (GHz): 5.01634, 0.98757, 0.86359
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1353.3454
Zero-point vibrational energy (Hartree): 0.147827
Internal energy at 0 K (Hartree): -401.947608
Internal energy at 298.15 K (Hartree): -401.939259
Enthalpy at 298.15 K (Hartree): -401.938315
Free energy at 298.15 K (Hartree): -401.981064
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1800.5159662631
Atomization energy at 298.15 K (kcal/mol): -1811.2752355771
Atomization enthalpy at 298.15 K (kcal/mol): -1821.35114759
Atomization free energy at 298.15 K (kcal/mol): -1678.6323831571