Molecule SMILES: CCCc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.17528, 1.00922, 0.81507
Dipole moment mu (Debye): 1.4777
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1434.176
Zero-point vibrational energy (Hartree): 0.160995
Internal energy at 0 K (Hartree): -415.403722
Internal energy at 298.15 K (Hartree): -415.39438
Enthalpy at 298.15 K (Hartree): -415.393435
Free energy at 298.15 K (Hartree): -415.438627
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1776.909705192
Atomization energy at 298.15 K (kcal/mol): -1787.933155795
Atomization enthalpy at 298.15 K (kcal/mol): -1798.6014363041
Atomization free energy at 298.15 K (kcal/mol): -1648.5816046561