Molecule SMILES: Cc1cn2c(c1C)CC2
Rotational constants A, B, C (GHz): 3.03067, 1.42225, 0.99275
Dipole moment mu (Debye): 1.6905
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1229.1355
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -366.027519
Internal energy at 298.15 K (Hartree): -366.018387
Enthalpy at 298.15 K (Hartree): -366.017443
Free energy at 298.15 K (Hartree): -366.0621
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1986.994070811
Atomization energy at 298.15 K (kcal/mol): -1999.0397335751
Atomization enthalpy at 298.15 K (kcal/mol): -2010.301637598
Atomization free energy at 298.15 K (kcal/mol): -1852.70149723