Molecule SMILES: CC1CN1C1CC=CC1
Rotational constants A, B, C (GHz): 3.53075, 1.08105, 0.90717
Dipole moment mu (Debye): 1.1511
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1353.4859
Zero-point vibrational energy (Hartree): 0.194726
Internal energy at 0 K (Hartree): -367.194996
Internal energy at 298.15 K (Hartree): -367.18611
Enthalpy at 298.15 K (Hartree): -367.185165
Free energy at 298.15 K (Hartree): -367.22902
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -2091.74477569
Atomization energy at 298.15 K (kcal/mol): -2105.721911156
Atomization enthalpy at 298.15 K (kcal/mol): -2118.16917968
Atomization free energy at 298.15 K (kcal/mol): -1943.731717824