Molecule SMILES: O=C1CN2CC2C11CN1
Rotational constants A, B, C (GHz): 2.62459, 1.82155, 1.26438
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 992.9055
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -417.97711
Internal energy at 298.15 K (Hartree): -417.969792
Enthalpy at 298.15 K (Hartree): -417.968848
Free energy at 298.15 K (Hartree): -418.00898
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1670.424565437
Atomization energy at 298.15 K (kcal/mol): -1680.941616277
Atomization enthalpy at 298.15 K (kcal/mol): -1690.424532285
Atomization free energy at 298.15 K (kcal/mol): -1553.923127024