Molecule SMILES: CC1C2C3CC4C(C23)N14
Rotational constants A, B, C (GHz): 2.65503, 1.96328, 1.82377
Dipole moment mu (Debye): 1.5211
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 901.5002
Zero-point vibrational energy (Hartree): 0.174973
Internal energy at 0 K (Hartree): -366.003673
Internal energy at 298.15 K (Hartree): -365.997034
Enthalpy at 298.15 K (Hartree): -365.99609
Free energy at 298.15 K (Hartree): -366.034218
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1972.0304911971
Atomization energy at 298.15 K (kcal/mol): -1985.6405338981
Atomization enthalpy at 298.15 K (kcal/mol): -1996.902437921
Atomization free energy at 298.15 K (kcal/mol): -1835.2052912921