Molecule SMILES: c1cn2c(n1)CC23CC3
Rotational constants A, B, C (GHz): 4.19084, 1.38322, 1.14367
Dipole moment mu (Debye): 3.9636
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1066.2508
Zero-point vibrational energy (Hartree): 0.13812
Internal energy at 0 K (Hartree): -380.854999
Internal energy at 298.15 K (Hartree): -380.847858
Enthalpy at 298.15 K (Hartree): -380.846913
Free energy at 298.15 K (Hartree): -380.886966
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1730.4746667011
Atomization energy at 298.15 K (kcal/mol): -1741.103414143
Atomization enthalpy at 298.15 K (kcal/mol): -1750.585702642
Atomization free energy at 298.15 K (kcal/mol): -1614.290120333