Molecule SMILES: CC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.53632, 1.99773, 1.55736
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 886.7376
Zero-point vibrational energy (Hartree): 0.167732
Internal energy at 0 K (Hartree): -327.92553
Internal energy at 298.15 K (Hartree): -327.918283
Enthalpy at 298.15 K (Hartree): -327.917339
Free energy at 298.15 K (Hartree): -327.95642
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1826.843106358
Atomization energy at 298.15 K (kcal/mol): -1839.182443334
Atomization enthalpy at 298.15 K (kcal/mol): -1849.851978861
Atomization free energy at 298.15 K (kcal/mol): -1699.361515463