Molecule SMILES: Cn1cc(nn1)C2CC2
Rotational constants A, B, C (GHz): 4.54202, 0.99845, 0.88016
Dipole moment mu (Debye): 4.1787
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1347.1184
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -398.119604
Internal energy at 298.15 K (Hartree): -398.111229
Enthalpy at 298.15 K (Hartree): -398.110285
Free energy at 298.15 K (Hartree): -398.153776
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1747.569894388
Atomization energy at 298.15 K (kcal/mol): -1758.312220959
Atomization enthalpy at 298.15 K (kcal/mol): -1768.388132972
Atomization free energy at 298.15 K (kcal/mol): -1625.77541756