Molecule SMILES: CC1CN1C1CCC=C1
Rotational constants A, B, C (GHz): 3.5518, 1.07136, 0.9001
Dipole moment mu (Debye): 1.1922
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1367.8682
Zero-point vibrational energy (Hartree): 0.1948
Internal energy at 0 K (Hartree): -367.194291
Internal energy at 298.15 K (Hartree): -367.185394
Enthalpy at 298.15 K (Hartree): -367.18445
Free energy at 298.15 K (Hartree): -367.228295
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -2091.302381845
Atomization energy at 298.15 K (kcal/mol): -2105.272614712
Atomization enthalpy at 298.15 K (kcal/mol): -2117.720510745
Atomization free energy at 298.15 K (kcal/mol): -1943.276773799