Molecule SMILES: C1C2CC3C4C3N2C14
Rotational constants A, B, C (GHz): 3.57726, 3.04313, 2.39031
Dipole moment mu (Debye): 1.5607
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 665.1909
Zero-point vibrational energy (Hartree): 0.146413
Internal energy at 0 K (Hartree): -326.672284
Internal energy at 298.15 K (Hartree): -326.667101
Enthalpy at 298.15 K (Hartree): -326.666157
Free energy at 298.15 K (Hartree): -326.701129
Heat capacity at 298.15 K (cal/mol K): 22.737
Atomization energy at 0 K (kcal/mol): -1668.271582058
Atomization energy at 298.15 K (kcal/mol): -1680.1289921221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.612535639
Atomization free energy at 298.15 K (kcal/mol): -1552.87769703