Molecule SMILES: CC12C3C4C1CN4C23C
Rotational constants A, B, C (GHz): 2.42283, 2.04136, 1.61744
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 953.9513
Zero-point vibrational energy (Hartree): 0.171207
Internal energy at 0 K (Hartree): -365.930552
Internal energy at 298.15 K (Hartree): -365.922801
Enthalpy at 298.15 K (Hartree): -365.921856
Free energy at 298.15 K (Hartree): -365.962196
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1926.146405608
Atomization energy at 298.15 K (kcal/mol): -1939.0586583011
Atomization enthalpy at 298.15 K (kcal/mol): -1950.319934815
Atomization free energy at 298.15 K (kcal/mol): -1790.0108380941