Molecule SMILES: CC1=CC2(CN2)CCC1
Rotational constants A, B, C (GHz): 2.68319, 1.31923, 0.98286
Dipole moment mu (Debye): 1.6384
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1284.0904
Zero-point vibrational energy (Hartree): 0.196045
Internal energy at 0 K (Hartree): -367.218087
Internal energy at 298.15 K (Hartree): -367.20951
Enthalpy at 298.15 K (Hartree): -367.208565
Free energy at 298.15 K (Hartree): -367.250971
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -2106.2345860091
Atomization energy at 298.15 K (kcal/mol): -2120.4056217561
Atomization enthalpy at 298.15 K (kcal/mol): -2132.85289028
Atomization free energy at 298.15 K (kcal/mol): -1957.5061678831