Molecule SMILES: CCn1nnnn1
Rotational constants A, B, C (GHz): 7.43112, 2.07042, 1.83731
Dipole moment mu (Debye): 4.9881
Isotropic polarizability alpha (Bohr^3): 51.22
HOMO energy (Hartree): -0.3169
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 683.373
Zero-point vibrational energy (Hartree): 0.091004
Internal energy at 0 K (Hartree): -352.82952
Internal energy at 298.15 K (Hartree): -352.823336
Enthalpy at 298.15 K (Hartree): -352.822391
Free energy at 298.15 K (Hartree): -352.860599
Heat capacity at 298.15 K (cal/mol K): 20.751
Atomization energy at 0 K (kcal/mol): -1076.369952754
Atomization energy at 298.15 K (kcal/mol): -1083.153325044
Atomization enthalpy at 298.15 K (kcal/mol): -1089.671888536
Atomization free energy at 298.15 K (kcal/mol): -997.014537105