Molecule SMILES: C1CC2(O1)C1C3CC2N13
Rotational constants A, B, C (GHz): 4.04728, 1.46087, 1.3451
Dipole moment mu (Debye): 3.2252
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 992.6834
Zero-point vibrational energy (Hartree): 0.149293
Internal energy at 0 K (Hartree): -401.865333
Internal energy at 298.15 K (Hartree): -401.858412
Enthalpy at 298.15 K (Hartree): -401.857468
Free energy at 298.15 K (Hartree): -401.896869
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1748.8876632881
Atomization energy at 298.15 K (kcal/mol): -1760.543015454
Atomization enthalpy at 298.15 K (kcal/mol): -1770.618927467
Atomization free energy at 298.15 K (kcal/mol): -1625.799262902