Molecule SMILES: OC12CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 4.80529, 1.55449, 1.41766
Dipole moment mu (Debye): 1.2143
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 912.3236
Zero-point vibrational energy (Hartree): 0.14233
Internal energy at 0 K (Hartree): -363.796453
Internal energy at 298.15 K (Hartree): -363.789231
Enthalpy at 298.15 K (Hartree): -363.788286
Free energy at 298.15 K (Hartree): -363.827498
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1609.512894316
Atomization energy at 298.15 K (kcal/mol): -1620.09018602
Atomization enthalpy at 298.15 K (kcal/mol): -1629.573102028
Atomization free energy at 298.15 K (kcal/mol): -1495.2435054161