Molecule SMILES: CCCn1ccc(c1)N
Rotational constants A, B, C (GHz): 4.54615, 0.78694, 0.71528
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1653.6188
Zero-point vibrational energy (Hartree): 0.183466
Internal energy at 0 K (Hartree): -383.30426
Internal energy at 298.15 K (Hartree): -383.294519
Enthalpy at 298.15 K (Hartree): -383.293575
Free energy at 298.15 K (Hartree): -383.339611
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -2011.704747722
Atomization energy at 298.15 K (kcal/mol): -2024.25618274
Atomization enthalpy at 298.15 K (kcal/mol): -2036.111082768
Atomization free energy at 298.15 K (kcal/mol): -1870.901768266