Molecule SMILES: c1nnnn1C2CCC2
Rotational constants A, B, C (GHz): 5.10701, 1.00989, 0.97357
Dipole moment mu (Debye): 6.1841
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1234.1224
Zero-point vibrational energy (Hartree): 0.138474
Internal energy at 0 K (Hartree): -414.159862
Internal energy at 298.15 K (Hartree): -414.152489
Enthalpy at 298.15 K (Hartree): -414.151545
Free energy at 298.15 K (Hartree): -414.192857
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1624.227980366
Atomization energy at 298.15 K (kcal/mol): -1634.7098907021
Atomization enthalpy at 298.15 K (kcal/mol): -1644.19280671
Atomization free energy at 298.15 K (kcal/mol): -1508.072299412