Molecule SMILES: CC12C3CC1C3C21CN1
Rotational constants A, B, C (GHz): 3.03428, 1.58776, 1.31304
Dipole moment mu (Debye): 1.7365
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1045.5544
Zero-point vibrational energy (Hartree): 0.171475
Internal energy at 0 K (Hartree): -365.910189
Internal energy at 298.15 K (Hartree): -365.902487
Enthalpy at 298.15 K (Hartree): -365.901543
Free energy at 298.15 K (Hartree): -365.941896
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1913.3684398411
Atomization energy at 298.15 K (kcal/mol): -1926.3114404751
Atomization enthalpy at 298.15 K (kcal/mol): -1937.573344498
Atomization free energy at 298.15 K (kcal/mol): -1777.2724053941