Molecule SMILES: O=CC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.11035, 1.93882, 1.22906
Dipole moment mu (Debye): 0.8674
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1025.5764
Zero-point vibrational energy (Hartree): 0.135445
Internal energy at 0 K (Hartree): -417.928229
Internal energy at 298.15 K (Hartree): -417.920328
Enthalpy at 298.15 K (Hartree): -417.919384
Free energy at 298.15 K (Hartree): -417.961031
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1639.751298008
Atomization energy at 298.15 K (kcal/mol): -1649.9025111011
Atomization enthalpy at 298.15 K (kcal/mol): -1659.385427109
Atomization free energy at 298.15 K (kcal/mol): -1523.834697983