Molecule SMILES: CC12C3C4CC1(O)C2N34
Rotational constants A, B, C (GHz): 2.61585, 2.05125, 1.49677
Dipole moment mu (Debye): 1.1475
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 925.3136
Zero-point vibrational energy (Hartree): 0.148172
Internal energy at 0 K (Hartree): -401.888264
Internal energy at 298.15 K (Hartree): -401.880879
Enthalpy at 298.15 K (Hartree): -401.879935
Free energy at 298.15 K (Hartree): -401.919477
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1763.2770721671
Atomization energy at 298.15 K (kcal/mol): -1774.6412601571
Atomization enthalpy at 298.15 K (kcal/mol): -1784.71717217
Atomization free energy at 298.15 K (kcal/mol): -1639.985986374