Molecule SMILES: Cc1cc(n2c1CC2)N
Rotational constants A, B, C (GHz): 2.2321, 1.77065, 1.01482
Dipole moment mu (Debye): 1.4071
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.167
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1185.4487
Zero-point vibrational energy (Hartree): 0.160738
Internal energy at 0 K (Hartree): -382.07284
Internal energy at 298.15 K (Hartree): -382.064018
Enthalpy at 298.15 K (Hartree): -382.063073
Free energy at 298.15 K (Hartree): -382.106401
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1866.829234856
Atomization energy at 298.15 K (kcal/mol): -1878.180245157
Atomization enthalpy at 298.15 K (kcal/mol): -1888.848525666
Atomization free energy at 298.15 K (kcal/mol): -1738.2739760621