Molecule SMILES: CC1C2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.66547, 1.70407, 1.55196
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 937.6879
Zero-point vibrational energy (Hartree): 0.17499
Internal energy at 0 K (Hartree): -365.988711
Internal energy at 298.15 K (Hartree): -365.982242
Enthalpy at 298.15 K (Hartree): -365.981298
Free energy at 298.15 K (Hartree): -366.019122
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1962.6417015391
Atomization energy at 298.15 K (kcal/mol): -1976.3584207701
Atomization enthalpy at 298.15 K (kcal/mol): -1987.620324793
Atomization free energy at 298.15 K (kcal/mol): -1825.7324154281