Molecule SMILES: C1C2N1CC21CCC=C1
Rotational constants A, B, C (GHz): 3.98745, 1.26392, 1.1544
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1128.1026
Zero-point vibrational energy (Hartree): 0.173091
Internal energy at 0 K (Hartree): -365.975525
Internal energy at 298.15 K (Hartree): -365.968015
Enthalpy at 298.15 K (Hartree): -365.967071
Free energy at 298.15 K (Hartree): -366.007707
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1954.367367865
Atomization energy at 298.15 K (kcal/mol): -1967.430850227
Atomization enthalpy at 298.15 K (kcal/mol): -1978.69275425
Atomization free energy at 298.15 K (kcal/mol): -1818.569400193