Molecule SMILES: CCCn1nnnn1
Rotational constants A, B, C (GHz): 7.06718, 1.12029, 1.0492
Dipole moment mu (Debye): 5.1861
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.3158
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1119.9331
Zero-point vibrational energy (Hartree): 0.119373
Internal energy at 0 K (Hartree): -392.118517
Internal energy at 298.15 K (Hartree): -392.110951
Enthalpy at 298.15 K (Hartree): -392.110007
Free energy at 298.15 K (Hartree): -392.151928
Heat capacity at 298.15 K (cal/mol K): 25.672
Atomization energy at 0 K (kcal/mol): -1353.527500365
Atomization energy at 298.15 K (kcal/mol): -1362.109940958
Atomization enthalpy at 298.15 K (kcal/mol): -1370.407492465
Atomization free energy at 298.15 K (kcal/mol): -1253.137355527