Molecule SMILES: Cc1c(cc2n1CC2)N
Rotational constants A, B, C (GHz): 3.04832, 1.46683, 1.01574
Dipole moment mu (Debye): 1.1927
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1179.6178
Zero-point vibrational energy (Hartree): 0.160497
Internal energy at 0 K (Hartree): -382.072558
Internal energy at 298.15 K (Hartree): -382.06359
Enthalpy at 298.15 K (Hartree): -382.062646
Free energy at 298.15 K (Hartree): -382.106602
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1866.652277318
Atomization energy at 298.15 K (kcal/mol): -1877.911671305
Atomization enthalpy at 298.15 K (kcal/mol): -1888.580579323
Atomization free energy at 298.15 K (kcal/mol): -1738.400105371