Molecule SMILES: O=C1N2CC2CC11CN1
Rotational constants A, B, C (GHz): 2.88155, 1.72182, 1.29708
Dipole moment mu (Debye): 3.4343
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 983.7519
Zero-point vibrational energy (Hartree): 0.138031
Internal energy at 0 K (Hartree): -417.989092
Internal energy at 298.15 K (Hartree): -417.981822
Enthalpy at 298.15 K (Hartree): -417.980878
Free energy at 298.15 K (Hartree): -418.020925
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1677.9433782751
Atomization energy at 298.15 K (kcal/mol): -1688.4905495471
Atomization enthalpy at 298.15 K (kcal/mol): -1697.973465555
Atomization free energy at 298.15 K (kcal/mol): -1561.418722029