Molecule SMILES: CC1NC11CCC=C1C
Rotational constants A, B, C (GHz): 2.39306, 1.45878, 1.0535
Dipole moment mu (Debye): 1.5048
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1242.7172
Zero-point vibrational energy (Hartree): 0.194463
Internal energy at 0 K (Hartree): -367.216848
Internal energy at 298.15 K (Hartree): -367.207535
Enthalpy at 298.15 K (Hartree): -367.206591
Free energy at 298.15 K (Hartree): -367.250813
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2105.457102358
Atomization energy at 298.15 K (kcal/mol): -2119.1662914811
Atomization enthalpy at 298.15 K (kcal/mol): -2131.614187514
Atomization free energy at 298.15 K (kcal/mol): -1957.407021461