Molecule SMILES: C(C1CCC=C1)N1CC1
Rotational constants A, B, C (GHz): 4.39668, 0.89387, 0.78719
Dipole moment mu (Debye): 0.9434
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1505.7182
Zero-point vibrational energy (Hartree): 0.195609
Internal energy at 0 K (Hartree): -367.190849
Internal energy at 298.15 K (Hartree): -367.182156
Enthalpy at 298.15 K (Hartree): -367.181211
Free energy at 298.15 K (Hartree): -367.225048
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -2089.1424958671
Atomization energy at 298.15 K (kcal/mol): -2103.2407405701
Atomization enthalpy at 298.15 K (kcal/mol): -2115.688009094
Atomization free energy at 298.15 K (kcal/mol): -1941.2392520761