Molecule SMILES: CC1CC2=C(C)C=CN12
Rotational constants A, B, C (GHz): 3.47101, 1.26939, 0.9863
Dipole moment mu (Debye): 2.0344
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1254.2116
Zero-point vibrational energy (Hartree): 0.171593
Internal energy at 0 K (Hartree): -366.028982
Internal energy at 298.15 K (Hartree): -366.020178
Enthalpy at 298.15 K (Hartree): -366.019234
Free energy at 298.15 K (Hartree): -366.062994
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1987.912116478
Atomization energy at 298.15 K (kcal/mol): -2000.1636021941
Atomization enthalpy at 298.15 K (kcal/mol): -2011.425506217
Atomization free energy at 298.15 K (kcal/mol): -1853.2624902761