Molecule SMILES: CC1C2C3C(N2C)C13C
Rotational constants A, B, C (GHz): 2.3045, 1.6957, 1.33957
Dipole moment mu (Debye): 0.8425
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1101.6221
Zero-point vibrational energy (Hartree): 0.193263
Internal energy at 0 K (Hartree): -367.14463
Internal energy at 298.15 K (Hartree): -367.135542
Enthalpy at 298.15 K (Hartree): -367.134598
Free energy at 298.15 K (Hartree): -367.17786
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -2060.1396573961
Atomization energy at 298.15 K (kcal/mol): -2073.9900360441
Atomization enthalpy at 298.15 K (kcal/mol): -2086.437932077
Atomization free energy at 298.15 K (kcal/mol): -1911.6283573841