Molecule SMILES: C1CN1C1CCC=CC1
Rotational constants A, B, C (GHz): 3.63992, 1.094, 0.8999
Dipole moment mu (Debye): 1.0008
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1344.5915
Zero-point vibrational energy (Hartree): 0.19627
Internal energy at 0 K (Hartree): -367.200431
Internal energy at 298.15 K (Hartree): -367.192129
Enthalpy at 298.15 K (Hartree): -367.191184
Free energy at 298.15 K (Hartree): -367.233353
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -2095.155287105
Atomization energy at 298.15 K (kcal/mol): -2109.4988878271
Atomization enthalpy at 298.15 K (kcal/mol): -2121.946156351
Atomization free energy at 298.15 K (kcal/mol): -1946.450714321