Molecule SMILES: O=C1CC=C2CN3C2C13
Rotational constants A, B, C (GHz): 3.08402, 1.79519, 1.42917
Dipole moment mu (Debye): 2.6684
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 912.5936
Zero-point vibrational energy (Hartree): 0.125644
Internal energy at 0 K (Hartree): -400.674258
Internal energy at 298.15 K (Hartree): -400.667614
Enthalpy at 298.15 K (Hartree): -400.66667
Free energy at 298.15 K (Hartree): -400.705223
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1629.3290010271
Atomization energy at 298.15 K (kcal/mol): -1639.3810676981
Atomization enthalpy at 298.15 K (kcal/mol): -1648.270987701
Atomization free energy at 298.15 K (kcal/mol): -1519.253254774