Molecule SMILES: CC1C2C3C4C3C2(C)N14
Rotational constants A, B, C (GHz): 2.68686, 1.95615, 1.49724
Dipole moment mu (Debye): 1.4046
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 968.6592
Zero-point vibrational energy (Hartree): 0.171359
Internal energy at 0 K (Hartree): -365.928594
Internal energy at 298.15 K (Hartree): -365.920993
Enthalpy at 298.15 K (Hartree): -365.920049
Free energy at 298.15 K (Hartree): -365.960052
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1924.917742986
Atomization energy at 298.15 K (kcal/mol): -1937.9241220291
Atomization enthalpy at 298.15 K (kcal/mol): -1949.186026052
Atomization free energy at 298.15 K (kcal/mol): -1788.6654587981