Molecule SMILES: CCCn1cc(nn1)N
Rotational constants A, B, C (GHz): 5.19656, 0.79106, 0.72953
Dipole moment mu (Debye): 4.0654
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1595.9461
Zero-point vibrational energy (Hartree): 0.16047
Internal energy at 0 K (Hartree): -415.393598
Internal energy at 298.15 K (Hartree): -415.38435
Enthalpy at 298.15 K (Hartree): -415.383406
Free energy at 298.15 K (Hartree): -415.428627
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1770.556804076
Atomization energy at 298.15 K (kcal/mol): -1781.639240525
Atomization enthalpy at 298.15 K (kcal/mol): -1792.308148543
Atomization free energy at 298.15 K (kcal/mol): -1642.306514656