Molecule SMILES: CCCCc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.20608, 0.65506, 0.63412
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1840.1721
Zero-point vibrational energy (Hartree): 0.184192
Internal energy at 0 K (Hartree): -383.305763
Internal energy at 298.15 K (Hartree): -383.296353
Enthalpy at 298.15 K (Hartree): -383.295409
Free energy at 298.15 K (Hartree): -383.341814
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -2012.6478937491
Atomization energy at 298.15 K (kcal/mol): -2025.4070342461
Atomization enthalpy at 298.15 K (kcal/mol): -2037.261934274
Atomization free energy at 298.15 K (kcal/mol): -1872.2841705931