Molecule SMILES: Cn1cnc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.45953, 0.98208, 0.89577
Dipole moment mu (Debye): 2.5782
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1334.6128
Zero-point vibrational energy (Hartree): 0.149806
Internal energy at 0 K (Hartree): -398.14979
Internal energy at 298.15 K (Hartree): -398.141558
Enthalpy at 298.15 K (Hartree): -398.140613
Free energy at 298.15 K (Hartree): -398.183303
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1766.511881062
Atomization energy at 298.15 K (kcal/mol): -1777.34394142
Atomization enthalpy at 298.15 K (kcal/mol): -1787.419225924
Atomization free energy at 298.15 K (kcal/mol): -1644.303875803