Molecule SMILES: CCCn1ccnn1
Rotational constants A, B, C (GHz): 6.69384, 1.0989, 1.02234
Dipole moment mu (Debye): 4.6062
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1172.9855
Zero-point vibrational energy (Hartree): 0.143642
Internal energy at 0 K (Hartree): -360.050095
Internal energy at 298.15 K (Hartree): -360.04231
Enthalpy at 298.15 K (Hartree): -360.041366
Free energy at 298.15 K (Hartree): -360.083486
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1607.800422255
Atomization energy at 298.15 K (kcal/mol): -1618.023798883
Atomization enthalpy at 298.15 K (kcal/mol): -1627.5073424
Atomization free energy at 298.15 K (kcal/mol): -1494.642979303