Molecule SMILES: CCCCn1nnnn1
Rotational constants A, B, C (GHz): 5.61708, 0.69272, 0.67858
Dipole moment mu (Debye): 5.3159
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.3152
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1692.2204
Zero-point vibrational energy (Hartree): 0.14775
Internal energy at 0 K (Hartree): -431.407065
Internal energy at 298.15 K (Hartree): -431.398133
Enthalpy at 298.15 K (Hartree): -431.397189
Free energy at 298.15 K (Hartree): -431.443252
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1630.403296435
Atomization energy at 298.15 K (kcal/mol): -1640.794845475
Atomization enthalpy at 298.15 K (kcal/mol): -1650.8707574881
Atomization free energy at 298.15 K (kcal/mol): -1509.257036404