Molecule SMILES: Cc1ccn2c1CC2
Rotational constants A, B, C (GHz): 3.80096, 2.04553, 1.36409
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 909.9837
Zero-point vibrational energy (Hartree): 0.143786
Internal energy at 0 K (Hartree): -326.734122
Internal energy at 298.15 K (Hartree): -326.7267
Enthalpy at 298.15 K (Hartree): -326.725755
Free energy at 298.15 K (Hartree): -326.766628
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1707.0754836001
Atomization energy at 298.15 K (kcal/mol): -1717.5279010131
Atomization enthalpy at 298.15 K (kcal/mol): -1727.010817021
Atomization free energy at 298.15 K (kcal/mol): -1593.9789090211