Molecule SMILES: OC12CC3C(C1)N3CC2
Rotational constants A, B, C (GHz): 2.79706, 1.79016, 1.55385
Dipole moment mu (Debye): 1.2779
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 944.8983
Zero-point vibrational energy (Hartree): 0.174325
Internal energy at 0 K (Hartree): -403.148328
Internal energy at 298.15 K (Hartree): -403.141166
Enthalpy at 298.15 K (Hartree): -403.140222
Free energy at 298.15 K (Hartree): -403.179354
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1926.1269528291
Atomization energy at 298.15 K (kcal/mol): -1939.408180814
Atomization enthalpy at 298.15 K (kcal/mol): -1950.670084837
Atomization free energy at 298.15 K (kcal/mol): -1789.3475610811