Molecule SMILES: O=CCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.50002, 1.00144, 0.95888
Dipole moment mu (Debye): 3.8563
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1249.3277
Zero-point vibrational energy (Hartree): 0.147735
Internal energy at 0 K (Hartree): -401.884153
Internal energy at 298.15 K (Hartree): -401.876423
Enthalpy at 298.15 K (Hartree): -401.875479
Free energy at 298.15 K (Hartree): -401.9176
Heat capacity at 298.15 K (cal/mol K): 29.043
Atomization energy at 0 K (kcal/mol): -1760.6973826681
Atomization energy at 298.15 K (kcal/mol): -1771.8450800531
Atomization enthalpy at 298.15 K (kcal/mol): -1781.920992066
Atomization free energy at 298.15 K (kcal/mol): -1638.8081519811