Molecule SMILES: CCC12C3CC1N=CN23
Rotational constants A, B, C (GHz): 2.89487, 1.5955, 1.42482
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1014.2808
Zero-point vibrational energy (Hartree): 0.160839
Internal energy at 0 K (Hartree): -382.037555
Internal energy at 298.15 K (Hartree): -382.029955
Enthalpy at 298.15 K (Hartree): -382.029011
Free energy at 298.15 K (Hartree): -382.069725
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1844.6875797911
Atomization energy at 298.15 K (kcal/mol): -1856.80540609
Atomization enthalpy at 298.15 K (kcal/mol): -1867.474314108
Atomization free energy at 298.15 K (kcal/mol): -1715.2594559781