Molecule SMILES: c1c(nc[nH]1)C2CCC2
Rotational constants A, B, C (GHz): 4.7996, 0.99919, 0.89712
Dipole moment mu (Debye): 3.2599
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1321.8884
Zero-point vibrational energy (Hartree): 0.162458
Internal energy at 0 K (Hartree): -382.100513
Internal energy at 298.15 K (Hartree): -382.092695
Enthalpy at 298.15 K (Hartree): -382.091751
Free energy at 298.15 K (Hartree): -382.134143
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1884.194291413
Atomization energy at 298.15 K (kcal/mol): -1896.1753207501
Atomization enthalpy at 298.15 K (kcal/mol): -1906.844228768
Atomization free energy at 298.15 K (kcal/mol): -1755.6823307401