Molecule SMILES: C1C2CCC3C4CC23N14
Rotational constants A, B, C (GHz): 2.71512, 1.60313, 1.08041
Dipole moment mu (Debye): 2.4435
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1136.2273
Zero-point vibrational energy (Hartree): 0.173612
Internal energy at 0 K (Hartree): -366.008005
Internal energy at 298.15 K (Hartree): -366.000226
Enthalpy at 298.15 K (Hartree): -365.999282
Free energy at 298.15 K (Hartree): -366.040648
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1974.7488601851
Atomization energy at 298.15 K (kcal/mol): -1987.6435426261
Atomization enthalpy at 298.15 K (kcal/mol): -1998.905446649
Atomization free energy at 298.15 K (kcal/mol): -1839.240174162