Molecule SMILES: CC1(CC1)c2ccn[nH]2
Rotational constants A, B, C (GHz): 3.56131, 1.14279, 1.10739
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1193.1284
Zero-point vibrational energy (Hartree): 0.161192
Internal energy at 0 K (Hartree): -382.08518
Internal energy at 298.15 K (Hartree): -382.076861
Enthalpy at 298.15 K (Hartree): -382.075917
Free energy at 298.15 K (Hartree): -382.119118
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1874.572695916
Atomization energy at 298.15 K (kcal/mol): -1886.2393432441
Atomization enthalpy at 298.15 K (kcal/mol): -1896.908251262
Atomization free energy at 298.15 K (kcal/mol): -1746.2540080151