Molecule SMILES: CC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.5214, 2.1844, 2.12396
Dipole moment mu (Debye): 1.8084
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 730.0328
Zero-point vibrational energy (Hartree): 0.144112
Internal energy at 0 K (Hartree): -326.636426
Internal energy at 298.15 K (Hartree): -326.630457
Enthalpy at 298.15 K (Hartree): -326.629512
Free energy at 298.15 K (Hartree): -326.66615
Heat capacity at 298.15 K (cal/mol K): 24.63
Atomization energy at 0 K (kcal/mol): -1645.770364336
Atomization energy at 298.15 K (kcal/mol): -1657.134552326
Atomization enthalpy at 298.15 K (kcal/mol): -1666.617468334
Atomization free energy at 298.15 K (kcal/mol): -1530.9280597191