Molecule SMILES: CCCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.09935, 0.94299, 0.9135
Dipole moment mu (Debye): 1.5386
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1414.6883
Zero-point vibrational energy (Hartree): 0.195222
Internal energy at 0 K (Hartree): -367.150597
Internal energy at 298.15 K (Hartree): -367.142144
Enthalpy at 298.15 K (Hartree): -367.1412
Free energy at 298.15 K (Hartree): -367.184203
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -2063.8840035991
Atomization energy at 298.15 K (kcal/mol): -2078.1328504621
Atomization enthalpy at 298.15 K (kcal/mol): -2090.580746495
Atomization free energy at 298.15 K (kcal/mol): -1915.6086469711