Molecule SMILES: CN1C2C=CC1C1CC21
Rotational constants A, B, C (GHz): 2.46196, 2.09861, 1.65477
Dipole moment mu (Debye): 0.7398
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 926.7939
Zero-point vibrational energy (Hartree): 0.173053
Internal energy at 0 K (Hartree): -365.964068
Internal energy at 298.15 K (Hartree): -365.956726
Enthalpy at 298.15 K (Hartree): -365.955782
Free energy at 298.15 K (Hartree): -365.995942
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1947.177997252
Atomization energy at 298.15 K (kcal/mol): -1960.3469011261
Atomization enthalpy at 298.15 K (kcal/mol): -1971.608805149
Atomization free energy at 298.15 K (kcal/mol): -1811.186756808