Molecule SMILES: C1CC11CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.53207, 1.38173, 1.15579
Dipole moment mu (Debye): 1.1676
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1116.364
Zero-point vibrational energy (Hartree): 0.173023
Internal energy at 0 K (Hartree): -365.977938
Internal energy at 298.15 K (Hartree): -365.970397
Enthalpy at 298.15 K (Hartree): -365.969453
Free energy at 298.15 K (Hartree): -366.009812
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1955.881547082
Atomization energy at 298.15 K (kcal/mol): -1968.925576665
Atomization enthalpy at 298.15 K (kcal/mol): -1980.187480688
Atomization free energy at 298.15 K (kcal/mol): -1819.8903066381